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[ CAS No. 827022-32-2 ] {[proInfo.proName]}

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Chemical Structure| 827022-32-2
Chemical Structure| 827022-32-2
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Quality Control of [ 827022-32-2 ]

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Product Details of [ 827022-32-2 ]

CAS No. :827022-32-2 MDL No. :
Formula : C24H30ClN7O2 Boiling Point : -
Linear Structure Formula :- InChI Key :STEQOHNDWONVIF-UHFFFAOYSA-N
M.W : 483.99 Pubchem ID :11431660
Synonyms :
PD 0332991 monohydrochloride;PD 0332991 (hydrochloride);Palbociclib;Palbociclib HCl
Chemical Name :6-Acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride1

Calculated chemistry of [ 827022-32-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.46
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 143.0
TPSA : 105.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.015 mg/ml ; 0.0000309 mol/l
Class : Moderately soluble
Log S (Ali) : -4.48
Solubility : 0.0162 mg/ml ; 0.0000334 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.49
Solubility : 0.000157 mg/ml ; 0.000000324 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.65

Safety of [ 827022-32-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 827022-32-2 ]

* 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 [ 827022-32-2 ]

[ 827022-32-2 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 571189-10-1 ]
  • [ 827022-32-2 ]
YieldReaction ConditionsOperation in experiment
92% With hydrogenchloride; In dichloromethane; at 0 - 20℃; EXAMPLE 3 Preparation of 6-ACETVL-8-CVCLOPENTVI-5-METHYL-2- (5-PIPERAZIN-1- EL-PVRIDIN-2-YLAMINO)- 8H-PVRIDOR2, 3-DLPYRIMIDIN-7-ONE HVDROCHLORIDE Hydrogen chloride gas was bubbled into an ice-bath cooled solution of 4- {6- [8- CYCLOPENTYL-6- (1-ETHOXY-VINYL)-5-METHYL-7-OXO-7, 8-dihydro-pyrido [2, 3-D] idin-2-ylamino]- PYRIDIN-3-YL}-PIPERAZINE-1-CARBOXYLIC acid tert-butyl ester (4.50 g, 0.00783 mol, prepared as in Example 2) in DCM (100 mL). The resulting suspension was stoppered and stirred at RT overnight, then diluted with diethyl ether (200 mL). The solid was collected by filtration, washed with diethyl ether, and dried to give the hydrochloride salt of 6-acetyl-8-cyclopentyl-5- METHYL-2- (5-PIPERAZIN-1-YL-PYRIDIN-2-YLAMINO)-8H-PYRIDO [2, 3-d] pyrimidin-7-one as a yellow solid (4. 01 g, 92 %).
92% In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; EXAMPLE 36 6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one Hydrochloride. Hydrogen chloride gas was bubbled into an ice-bath cooled solution of 4-{6-[8-cyclopentyl-6-(1-ethoxy-vinyl)-5-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino]-pyridin-3-yl}-piperazine-1-carboxylic acid tert-butyl ester (4.50 g, 0.00783 mol, prepared as in Example 35) in DCM (100 mL). The resulting suspension was stoppered and stirred at room temperature overnight, then diluted with diethyl ether (200 mL). The solid was collected by filtration, washed with diethyl ether, and dried to give the hydrochloride salt of 6-acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one as a yellow solid (4.01 g, 92%). mp 200 C. HPLC, C18 reverse phase, 10-95% gradient of 0.1%TFA/CH3CN in 0.1%TFA/H2O during 22 minutes: 99.0% at 11.04 minutes. MS (APCI); M++1: Calc'd, 448.2, Found, 448.3. Anal. Calc'd for C24H29N7O2.2.4H2O.1.85HCl: C, 51.64; H, 6.44; N, 17.56, Cl (total), 11.75. Found: C, 51.31; H, 6.41; N, 17.20; Cl (total), 12.11.
92% With hydrogenchloride; In dichloromethane; at 20℃; Comparative Example 1C: Preparation of theta-acetyl-delta-cyclopentyl-S-methyl^-tS-piperazin-i-yl-pyridin^- ylamino)-8H-pyrido[2,3-c/]pyrimidin-7-one hydrochloride; Hydrogen chloride gas was bubbled into an ice-bath cooled solution of 4-{6-[8-cyclopentyl-6-(1-ethoxy- vinyO-S-methyl-Z-oxo-Z.beta-dihydro-pyridop.S-c/lpyrimidin-Z-ylaminol-pyridin-S-ylJ-piperazine-i-carboxylic acid tert-butyl ester (4.50 g, 0.00783 mol, prepared as in 2005-0059670A1 ) in DCM (100 mL). The resulting suspension was stoppered and stirred at RT overnight, then diluted with diethyl ether (200 mL). The solid was collected by filtration, washed with diethyl ether, and dried to give the hydrochloride salt of 6-acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-8/-/-pyrido[2,3-d]pyrimidin-7-one as a yellow solid (4.01 g, 92 %). Melting point 2000C. HPLC, C18 reverse phase, 10 %-95 % gradient of 0.1 %TFA/CH3CN in 0.1 % TFA/H2O during 22 minutes: 99.0 % at 11.04 minutes. MS (APCI) M+ +1 : calc'd, 448.2, found, 448.3. Anal, calc'd for C24H29N7O2-2.4 H2CM .85 HCI: C, 51.64; H, 6.44; N, 17.56, Cl (total), 11.75. Found: C, 51.31 ; H, 6.41 ; N1 17.20; Cl (total), 12.11.
  • 2
  • [ 827022-32-2 ]
  • [ 571190-30-2 ]
YieldReaction ConditionsOperation in experiment
95% With sodium hydroxide; In ethanol; water; for 1h;pH 9.0; <strong>[827022-32-2]6-acetyl-8-cyclopentyl-5-methyl-2-[5-(piperazin-1-yl)pyridin-2yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride</strong> (6.9 g, 0.014 mol) was added to 100 ml of a mixed solvent of ethanol and water (8: 1 by volume) , 10% aqueous sodium hydroxide solution (6.8 ml, 0.017 mol) was added dropwise, Measured pH is about 9, Stirring 1h, Filtration, 60 deg C vacuum drying 5h, 6-acetyl-8-cyclopentyl-5-methyl-2-[5-(piperazin-1-yl)pyridin-2yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one (Palbociclib) (5.9 g,Purity 99.7%Yield 95%).
84.2% The [...] hydrochloride 176 g, adding purified water 5 L heating to 55 C stirring 1.5 hours, cooling to 30 C to obtain solution (1);The solution (1) into the pre-cooling to the -5 C in ammonia (content is 25% -28% of 0.7 kg ammonia dissolved in 8 L purified water obtained), dropping process temperature control - 5 - 0 C, [...] - 5 - 0 C stirring 4 hours; filtering, the filter cake according to the purified water 1 L and acetone 1 L washing, vacuum drying the filter cake 24 hours to obtain the crystalline form B [...] 160 g, yield 84.2%, X - ray diffraction pattern as shown in Figure 2, the measured specific surface area is 6.8 m2/G, HPLC purity of 99.91%.
With sodium hydroxide; In water; EXAMPLE 4 Preparation of A mono-isethionate salt of 6-ACETVL-8-CVCLOPENTYL-5-METHYL-2- (5- PIPERAZIN-1-YL-PYRIDIN-2-VLAMINO)-8H-PVRIDOF2. 3-DLPVRIMIDIN-7-ONE (Form B) To A slurry of 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2- (5-PIPERAZIN-1-YL-PYRIDIN-2-YLAMINO)- 8H-PYRIDO [2, 3-DIPYRIMIDIN-7-ONE (7.0 g, 15.64 MMOL, prepared as in Example 3 following contact with NaOH) dispersed in 250 mL of water was added drop-wise 30 mL OF A 0. 52 M solution of isethionic acid in MeOH (15. 64 MMOL) to A pH of 5. 2. The solution was filtered through A glass filter (fine) and the clear solution was freeze-dried to give 9. 4 G of the amorphous salt. The amorphous salt (3. 16 g) was mixed with 25 mL of MEC) H AND AFTER almost complete dissolution A new precipitate formed. Another 25 mL of MeOH was added and the mixture was stirred at 46C to 49C for four hours. The mixture was slowly cooled to 32C and put in a cold room (+4C) overnight. A sample was taken for PXRD, which indicated formation of Form B. The mixture was filtered and the precipitate was dried overnight at 50C in a vacuum oven. This furnished 2.92 G of the mono-isethionate salt of the compound of Formula 1 in 92 % yield.
1.45 g With sodium hydroxide; In water; at 0 - 5℃; for 2h; Process for the preparation of <strong>[827022-32-2]palbociclib</strong> free base crystalline form BPalbociclib hydrochloride (3.0 g, 5.22 mmol) was suspended in water (45 ml) and theresulting slurry was cooled to 0-5 C. Aqueous sodium hydroxide solution (0.417 gsodium hydroxide in 15 ml water) was added to the above slurry at 5 C and stirred for 2hours at the same temperature. The solid was filtered, washed with chilled water (15 ml) and dried under vacuum. Yield: 1.45 g.Specific surface area: 3.9 m2/g
0.73 g With potassium hydrogencarbonate; In water; at 20℃; for 4h; The product obtained in Example 1 (1.0 g) was added slowly to a saturated solution of potassium bicarbonate (12.0 mL) andDistilled water (15.0 mL) and stirred at room temperature for 4.0 hours. Filter, solid with distilled water (3 x 5.0 mL)Washed, and dried to constant weight in an air bath at 50 C to give 0.73 g of Form C.

  • 3
  • [ 571188-82-4 ]
  • [ 827022-32-2 ]
  • 4
  • tert?butyl 4?(6?((6?(1?butoxyvinyl)?8?cyclopentyl?5?methyl?7?oxo?7,8?dihydropyrido[2,3?d]pyrimidin?2?yl)amino)pyridin?3?yl)piperazine?1?carboxylate [ No CAS ]
  • [ 827022-32-2 ]
YieldReaction ConditionsOperation in experiment
89% With acetyl chloride; In methanol; dichloromethane; at 50 - 55℃; for 4h; 4-[6-[[6-(1-Butoxyvinyl)-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyridin-3-yl]piperazine-1-carboxylic acid tert-butyl ester (9.7 g, 0.016 mol), 50 ml of a mixed solvent of methanol and methylene chloride (1: 2.5 by volume) was added to the reaction flask, Acetyl chloride (3.1g, 0.04mol) was added dropwise and the reaction was heated to 50-55 C for 4h, The reaction was terminated by TLC, Cooling to 5 crystallization, Filtration, 60 deg C vacuum drying 5h, 6-acetyl-8-cyclopentyl-5-methyl-2-[5-(piperazin-1-yl)pyridin-2yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one hydrochloride (6.9 g, yield 89%).
25 g A solution of 4- {6 - [(6- (1-butoxyvinyl) -8-cyclopentyl-5- methyl-7-oxo-7,8-dihydropyrido [2,3-d] 2-ylamino] pyridin-3-yl} piperazine-1-carboxylate (31.5 g, 52.2 mmoL) was added to a mixed solution of n-butanol (548.0 mL) and distilled water (315.0 mL) Heat in an oil bath at 70 C for 30 minutes.Concentrated hydrochloric acid (22.0 mL) was added and reacted in an oil bath at 70 C overnight. cool down,The reaction system was placed 0 refrigerator overnight, a large amount of solid appeared. filter,The solid was washed with n-butanol (5.0 mL) and dried to constant weight in an air bath at 50 C to give 25.0 g of a pure yellow solid.
  • 5
  • [ 571190-30-2 ]
  • [ 827022-32-2 ]
YieldReaction ConditionsOperation in experiment
90.8% With hydrogenchloride; In ethanol; water; at 20℃; for 93h;Heating; 1.5 g (3.35 mmol) palbociclib base and 30 ml ethanol are measured into a device providing intensive stirring, then during boiling 3.18 ml (3.18 mmol) of a 1 M hydrochloric acid solution is added to it drop by drop. The solution is cooled to room temperature, mixed for 93 hours, then this crystalline product is filtered, washed with a small amount of cold ethanol and then MTBE, then dried in the air.Yield: 0.62 g (90.8%)Mp.: 288-290CAnalysis with respect to the chemical formula C24H30C1N702 (484.00):Calculated C: 59.56 % H: 6.25 % N: 20.26 % Cl: 7.32 %. Measured C: 59.40 % H: 6.26 % N: 20.00 % Cl: 7.30 %. 1H-NMR (DMSO-d6, 400 MHz): 10.21 (bs, 1H), 9.27 (b, 2H), 8.97 (s, 1H), 8.12 (d, 1=2.9 Hz, 1H), 7.92 (d, 1=9.0 Hz, 1H), 7.54 (dd, 11=2.9 Hz, 12=9.1 Hz, 1H), 5.83 (m, 1H), 3.40 (m, 4H),32.25 (m, 4H), 2.43 (s, 3H), 2.32 (s, 3H), 2.24 (m, 2H), 1.89 (m, 2H), 1.78 (m, 2H), 1.59 (m, 2H). 13C-NMR (DMSO-d6, 125 MHz): 202.52, 160.87, 158.62, 158.37, 154.90, 145.45, 142.48,142.16, 136.28, 129.53, 125.73, 115.11, 106.86, 53.11, 45.76, 42.61, 31.42, 27.70, 25.25,13.76.
  • 6
  • 4-[6-(6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-ylamino)pyridine-3-yl]piperazine-1-carboxylic acid tert-butyl ester [ No CAS ]
  • [ 827022-32-2 ]
YieldReaction ConditionsOperation in experiment
96% With hydrogenchloride; In ethyl acetate; at 20℃; for 1h; S1. 2 g of Compound VI and 10 mL of a 98% hydrogen chloride in ethyl acetate solution were added to the reaction flask, and the mixture was stirred at room temperature for 1 hour.S2. The filter cake sucked dry to give the hydrochloride salt of the piperazine Baixi Li (white solid, 1.7 g, yield 96%).
  • 7
  • C11H14ClN3O [ No CAS ]
  • [ 827022-32-2 ]
  • 8
  • C18H24ClN3O4 [ No CAS ]
  • [ 827022-32-2 ]
  • 9
  • C16H18ClN3O3 [ No CAS ]
  • [ 827022-32-2 ]
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[ 827022-32-2 ]

Chemical Structure| 571190-30-2

A295334[ 571190-30-2 ]

6-Acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one

Reason: Free-salt

; ;