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[ CAS No. 330784-47-9 ] {[proInfo.proName]}

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Chemical Structure| 330784-47-9
Chemical Structure| 330784-47-9
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Product Details of [ 330784-47-9 ]

CAS No. :330784-47-9 MDL No. :MFCD11977961
Formula : C23H26ClN7O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WEAJZXNPAWBCOA-INIZCTEOSA-N
M.W : 483.95 Pubchem ID :9869929
Synonyms :
TA1790
Chemical Name :(S)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

Calculated chemistry of [ 330784-47-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.35
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 131.01
TPSA : 125.39 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.66
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.2
Solubility : 0.0307 mg/ml ; 0.0000634 mol/l
Class : Moderately soluble
Log S (Ali) : -4.86
Solubility : 0.00665 mg/ml ; 0.0000138 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.43
Solubility : 0.0000179 mg/ml ; 0.000000037 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.81

Safety of [ 330784-47-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 330784-47-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 330784-47-9 ]

[ 330784-47-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 330785-84-7 ]
  • [ 75985-45-4 ]
  • [ 330784-47-9 ]
YieldReaction ConditionsOperation in experiment
99% With dicyclohexyl-carbodiimide; 1-hydroxy-1,2,3-benzotriazine-4(3H)-one; In N,N-dimethyl-formamide; at 0℃; In the reaction flask, anhydrous DMF 3930 mL, compound 5 (393 g, 1.0 mol), 2-aminopyrimidine (163.5 g,1.5 mol), DCC (210 g, 1.02 mol) and 1-hydroxy-1,2,3-benzotriazine-4(3H)-one (166 g, 1.02 mol) at 0 CThe reaction was stirred, monitored until Compound 5 was completely reacted, filtered, and the filtrate was added to water, extracted with chloroform, washed with organic phase and dried.After the filtrate is too short, the silica gel layer is spin-dried to obtain crude avervavir, and the crude avervavir is purified by methanol to obtain pure avenue.The yield was 99.0% and the purity was 99.85%.
91.2% With 5,10,15,20-tetrakis[4-(dihydroxyboryl)phenyl]-21H,23H-porphine; In toluene; for 16h;Reflux; Green chemistry; 4-[(3-Chloro-4-methoxyphenyl)methylamino]-2-[(S)-2-hydroxymethylpyrrol-1-yl]pyrimidine-5-carboxylic acid(39.3g, 100mmol, 1.0eq),2-Aminomethylpyrimidine (12.0 g, 110 mmol, 1.1 eq) and porphyrin borate (7.9 g, 10 mmol, 0.1 eq) were added to 500 mL of toluene.The mixture was heated to reflux to carry out a reaction for 16 hours.After the reaction,Slowly cool the reaction solution to 10-20 C.1000 mL of a 2 wt% aqueous hydrochloric acid solution was added dropwise.The temperature of the control system does not exceed 20 C,Stir for 30min,The boric acid porphyrin catalyst was recovered by filtration.Dispensing the lower aqueous phase,Add 500 mL of dichloromethane to wash the aqueous phase.Slowly add solid NaOH to adjust the pH of the aqueous phase to 7.0, and stir and crystallize for 2 h at room temperature.FiltrationThat is not crude, the filter cake is washed twice with purified water.Add the crude afarafatin to 1000 mL of anhydrous methanol and heat to reflux.After adding 3.0g of activated carbon, stirring and decolorizing for 30min,Hot filtered,The filtrate was stirred and cooled to 30 C, and crystallization was carried out for about 3 hours.filter,After ice-washing with methanol twice, it was dried at 50 C to obtain 44.1 g of a white needle solid (yield 91.2%, purity: 99.63%).
90% With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In dimethyl sulfoxide; at 20℃; for 4h; To is equipped with a thermometer and constant pressure dropping funnel a 250 ml three-mouth bottle by adding 20g a compound represented by the formula VI, 6.9gHOBT, 6 g2-amine methyl pyrimidine and 100 ml dimethyl sulfoxide; at room temperature to the reaction system under the conditions of adding dropwisely 11g DCC, after dropping, stirring the mixture at room temperature for 4 hours; after the reaction, the reaction system into the dumping 200g ice water, a large amount of solid precipitated, filtered, the filter cake is washed with ethyl acetate to recrystallize, that shall be atorvastatin non -22g, white solid, molar yield is 90%, HPLC purity 99.8%.
57% With benzotriazol-1-ol; N-[3-(N,N-dimethylamino)-propyl]-N'-ethyl-carbodiimide hydrochloride; In dichloromethane; at 20℃; add M6, EDCI, HOBT, DCM and SM5 into a three-necked flask, and react at room temperature for 10-15h. The reaction was quenched, the organic phase was separated and evaporated to dryness, a solvent was added for crystallization, and a large amount of white solid was obtained by filtration and drying, and the yield was 57%.
With benzotriazol-1-ol; N-[3-(N,N-dimethylamino)-propyl]-N'-ethyl-carbodiimide hydrochloride; In DMF (N,N-dimethyl-formamide); at 20℃; for 8h; (5) A mixture of the compound (600 mg) obtained in the above (4), 2-aminomethylpyrimidine (217 mg), 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (323 mg), 1-hydroxybenzotriazole monohydrate (227 mg) and N,N-dimethylformamide (12 ml) is stirred at room temperature for 8 hours, and the reaction mixture is poured into aqueous sodium hydrogen carbonate solution. The mixture is extracted with ethyl acetate, washed with brine, and dried over anhydrous sodium sulfate. The solvent is evaporated in vacuo, and the residue is purified by a column chromatography on silica gel (solvent: chloroform:methanol = 50:1) to give (S)-2-(2-hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[N-(2-pyrimidylmethyl)carbamoyl]pyrimidine (610 mg).

  • 2
  • [ 330785-84-7 ]
  • 2-aminomethylpyrimidine acetic acid [ No CAS ]
  • [ 330784-47-9 ]
YieldReaction ConditionsOperation in experiment
68 g 4-(3-Chloro-4-methoxybenzylamino)-2-(2-hydroxymethyl-l-pyrrolidinyl)- pyrimidine-5-carboxylic acid (85 gm) was dissolved in N,N-dimethylformamide (1275 ml) and then added l -(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (47.7 gm) and 1 -hydroxybenzotriazole monohydrate (32.2 gm). The reaction mixture was stirred for 20 minutes at room temperature and then added triethylamine (32.8 gm) and 2- aminomethylpyrimidine acetic acid (41.5 gm). The reaction mixture was stirred for 9 hours at room temperature and the mixture was poured into aqueous sodium hydrogen carbonate solution. The reaction mixture was extracted with ethyl acetate and the organic layer was dried with sodium sulfate. The organic layer was then concentrated to obtain a residual solid. To the residual solid was added methanol (900 ml) and stirred for 45 minutes at room temperature. The separated solid was filtered and then dried to obtain 68 gm of avanafil.
  • 3
  • [ 53554-29-3 ]
  • [ 330784-47-9 ]
  • 4
  • [ 372118-67-7 ]
  • [ 330785-84-7 ]
  • [ 330784-47-9 ]
YieldReaction ConditionsOperation in experiment
145 g With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 0 - 5℃; for 14h; Hydroxybenzotriazole (51.6 g) followed by (S)-4-(3-chloro-4-methoxybenzylamino)- 2-(2-(hydroxymethyl)pyrrolidin-l-yl) pyrimidine-5-carboxylic acid (150 g) and l -ethyl-3-(3- dimethylamino propyl)carbodiimide hydrochloride (128.1 g) were added to a pre-cooled mixture of pyrimidin-2-ylmethanamine hydrochloride compound of formula- 12a (72.3 g), triethylamine (77.3 g) and dimethylformamide (750 ml) at 0-5C and stirred for 14 hours at 0-5C. Quenched the reaction mixture with 5% aqueous potassium carbonate solution (3.75 lit) at a temperature below 30C and stirred for 3 hours at 25-30C. Filtered the solid and washed with water. Water followed by dichloromethane were added to the obtained solid and separated the organic and aqueous layers. Carbon (7.5 g) was added to the organic layer. Filtered the reaction mixture, washed with dichloromethane and distilled off the solvent completely from the filtrate and co-distilled with methanol. Cooled the obtained compound to 30-35C and methanol (1500 ml) was added to it. Heated the reaction mixture to 65-70C and stirred for 10 minutes. Cooled the reaction mixture to 25-30C and stirred for 1 hour. Filtered the solid, washed with methanol and then dried to get title compound. Yield: 145 g; Melting range: 158-163C; Purity by HPLC: 99.6%; Particle Size Distribution: D(0.1): 5.501 μιη; D(0.5): 20.469 um; D(0.9): 52.006 um; D(4,3): 25.457 μηι.PXRD pattern of the obtained compound is represented in figure- 1 and DSC thermogram of the obtained compound is represented in figure-2.
  • 5
  • [ 1246834-64-9 ]
  • [ 23356-96-9 ]
  • [ 41965-95-1 ]
  • [ 2972-52-3 ]
  • [ 330784-47-9 ]
YieldReaction ConditionsOperation in experiment
64% A solution of 2,4-dichloro-5-pyrimidinecarbonyl chloride (0.6 g, 2.8 mmol) in dichloromethane (8 ml) was added to a 50 ml three-necked flask and cooled in an ice bath. The 2-aminomethylpyrimidine acetate (0.48 g, 2.8 mmol) and triethylamine (2.8 mmol) were first dissolved in dichloromethane,And then dropwise dropwise into the reaction solution. Plus finished, the reaction 1 hour,A mixture of 3-chloro-4-methoxybenzylamine hydrochloride (0.59 g, 2.8 mmol) and triethylamine (0.29 g, 2.8 mmol) was added dropwise to the above reaction solution, 2 hours,To the reaction solution was added L-proline alcohol (0.43 g, 4.3 mmol), and the reaction was carried out overnight at room temperature.The reaction solution was poured into ice water, quenched and extracted twice with methylene chloride. The organic phase was combined and washed twice with water,Dried over anhydrous sodium sulfate and concentrated to give the crude product which was purified by column chromatography to give 0.9 g of white solid, and the yield was 64%.
  • 6
  • [ 330785-84-7 ]
  • [ 1246834-64-9 ]
  • [ 330784-47-9 ]
YieldReaction ConditionsOperation in experiment
60% To a 50 ml three-necked flask was added 2-aminomethylpyrimidine acetate (0.65 g, 3.846 mmol)Triethylamine (0.36 g, 3.558 mmol) and N, N-dimethylformamide (10 ml) were added and stirred for 0.5 h.The product of Example 5 (1.00 g, 2.550 mmol), EDCI (0.54 g, 2.817 mmol) and 1-hydroxybenzotriazole (0.38 g, 2.812 mmol) were successively added to the reaction solution, and the reaction was stirred at room temperature for 8 hours.The reaction solution was poured into a sodium bicarbonate solution and extracted with ethyl acetate.The organic phase was combined, washed with saturated brine, dried over anhydrous sodium sulfate, the desiccant was filtered off, and the organic phase was concentrated to obtain crude product. The crude product was recrystallized to 0.74 g of avanafil, with a yield of 60%.
  • 7
  • [ 23945-44-0 ]
  • [ 330784-47-9 ]
  • 8
  • [ 330785-84-7 ]
  • 2-aminomethylpyrimidine methanesulfonate [ No CAS ]
  • [ 330784-47-9 ]
YieldReaction ConditionsOperation in experiment
67% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 15 - 25℃; 48.8 kg of DMF was put into a reaction vessel, and (S)-2-(2-hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)pyrimidine-5-carboxylic acid (Intermediate-MIV) 6.1 kg, 2-aminomethylpyrimidine mesylate 3.8 kg Stirring; Add HOBT 2.9kg, EDCI 3.4kg, diisopropylethylamine 6.7kg, while controlling the feed liquid temperature at 20 ± 5 C; The reaction was completed 20 ± 5 C reaction, the reaction 24 ± 12 hours to 0.3% ammonium acetate solution - methanol (30:70) as the mobile phase, the detection wavelength of 265nm; Column temperature: 30 C, flow rate: 1.0 ml / min, reaction monitored by HPLC. (When the intermediate-MIV residue is less than 0.05%, the reaction is deemed complete.) The reaction was completed (Figure 7), 2.75kg of ethyl acetate was added to the reaction mixture, stir; Slowly add 79.3kg of purified water, the reaction system was slowly warmed to 25 ± 5 C; Add the material, stirring, filtration; add 61.0kg of purified water 30 ± 10 beating, filtration, to obtain the varnish non-crude. After refluxing with 146.0kg of methanol, the solution was slowly cooled to below 10 C, stirred and crystallized and filtered; Drying under reduced pressure at 55 ± 5 C gave 4.08 kg of (S)-2-[2-(hydroxymethyl)-1-pyrrolidinyl]-4-[(3-chloro-4-methoxybenzyl)amino]-5-[N-(2-pyrimidinylmethyl)carbamoyl]pyrimidine (avanafil API) finished product, yield 67% The mobile phase was 0.3% ammonium acetate-methanol (30:70), the detection wavelength was at 265nm. The column temperature was 30 C, the flow rate was 1.0ml / min, (Figure 8, retention time 10.088) or methanol - water (70:30) as the mobile phase, detection wavelength 265nm; Column temperature: 30 C, flow rate: 1.0 ml / min, final product by HPLC (Figure 9, retention time 10.222), purity> 99.6%.
  • 9
  • [ 330784-47-9 ]
  • [ 330785-84-7 ]
  • C41H45Cl2N11O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; In N,N-dimethyl-formamide; add N,N-dimethylformamide, avanafil, HBTU and M6 to a three-necked flask, react for 3-7h, quench the reaction solution, and obtain an oily substance after post-processing. The oil was purified on a preparative apparatus and evaporated to dryness to give a pale yellow solid,The purity is 98%.
  • 10
  • [ 330784-47-9 ]
  • [ 330785-84-7 ]
  • [1-(4-[(3-chloro-4-methoxyphenyl)methyl]amino}-5-[(pyrimidin-2-yl)methyl]carbamoyl}pyrimidin-2-yl)pyrrolidin-2-yl]methyl 4-[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate [ No CAS ]
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