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Chemical Structure| 6601-22-5 Chemical Structure| 6601-22-5

Structure of 6601-22-5

Chemical Structure| 6601-22-5

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CAS No.: 6601-22-5

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4.5 *For Research Use Only !

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Product Details of [ 6601-22-5 ]

CAS No. :6601-22-5
Formula : C7H8Cl2N4O
M.W : 235.07
SMILES Code : C1(=NC(=NC(=N1)Cl)Cl)N2CCOCC2
MDL No. :MFCD00460178
InChI Key :UQAMDAUJTXFNAD-UHFFFAOYSA-N
Pubchem ID :81076

Safety of [ 6601-22-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P280-P305+P351+P338-P310

Computational Chemistry of [ 6601-22-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 6
Fraction Csp3 0.57
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 0.0
Molar Refractivity 55.57
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

51.14 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.57
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.98
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.63
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.33
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.73
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.45

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.8
Solubility 0.376 mg/ml ; 0.0016 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.68
Solubility 0.491 mg/ml ; 0.00209 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.71
Solubility 0.464 mg/ml ; 0.00197 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.33 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.13

Application In Synthesis of [ 6601-22-5 ]

* 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 [ 6601-22-5 ]

[ 6601-22-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 3202-33-3 ]
  • [ 6601-22-5 ]
  • [ 639855-29-1 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 16h; 4-Phenoxypiperidine (0.15g) was added to a solution of the product from step (i) (0.2g), [N,] N-diisopropylethylamine (1. [47ML)] in tetrahydrofuran and stirred at room temperature for 16h. The solvent was evaporated under reduced pressure and the residue purified by chromatography on silica eluting with ether/isohexane (1: 2). Yield 0.3g white solid. The solid was dissolved in N, [N-DIMETHYLFORMAMIDE] [(20ML),] sodium cyanide [(0.] lg) added and heated at [90C] for 32h. The mixture was partitioned between ethyl acetate and water, the organic layer separated, washed with water, brine, dried (MgS04) and evaporated under reduced pressure. The residue was purified by RPHPLC 35-95% acetonitrile in aqueous [TRIFLUOROACETIC] acid. Yield 0.079g MS: APCI (+ve) 367 (+H) [1HNMR] : (DMSO-d6) 8 7.31-6. 91 (5H, [M),] 4.66 [(1H,] [M),] 4.11-4. 04 (2H, [M),] 3.70- 3.57 [(10H,] [M),] 2.00-1. 95 (2H, m), 1.63-1. 60 (2H, [M)]
  • 2
  • [ 280-13-7 ]
  • [ 6601-22-5 ]
  • [ 1197160-15-8 ]
YieldReaction ConditionsOperation in experiment
99% With triethylamine; In water; acetone; at 20℃; for 6h; To a stirred acetone/crushed ice suspension of 2,4-dichloro-6-morpholin-4-yl-[1,3,5]triazine (1.5 g, 6.5 mmol), 8-oxa-3-azabicyclo[3.2.1]octane (980 mg, 6.5 mmol) and triethylamine (3 ml) was added and stirred at room temperature for 6 h. At the end, the separated solid was filtered and washed with water. The crude product was found to be pure enough for further transformations. Yield: 2.0 g (99%); mp. 118; (M+H) 313.1.
99% With triethylamine; In water; acetone; at 20℃; for 6h; To a stirred acetone/crushed ice suspension of 2,4-dichloro-6-morpholin-4-yl-[1,3,5]triazine (1.5 g, 6.5 mmol), 8-oxa-3-azabicyclo[3.2.1]octane (980 mg, 6.5 mmol) and triethylamine (3 ml) was added and stirred at room temperature for 6 hours. At the end, the separated solid was filtered and washed with water. The crude product was found to be pure enough for further transformations. Yield: 2.0 g (99%); mp. 118; (M+H) 313.1
  • 3
  • [ 109-11-5 ]
  • [ 6601-22-5 ]
  • 4-(4-chloro-6-morpholino-1,3,5-triazin-2-yl)morpholin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 4h;Inert atmosphere; A round bottom flask was charged with compound i11 (5.37 g, 22.9 mmol, 1 .5 eq), <strong>[109-11-5]morpholine-3-one</strong> (1 .54 g, 15.3 mmol, 1 .0 eq), 4,5-bis(diphenylphosphino)-9,9- dimethylxanthene (530 mg, 0.915 mmol, 0.06 eq.), cesium carbonate (9.95 g, 30.5 mmol, 2.0 eq) and palladium(ll) acetate (383 mg, 0.170 mmol, 0.04 eq.). The reaction mixture was flushed with nitrogen and 1 ,4-dioxane (100 mL) was added. The reaction mixture was stirred at reflux (100 C) for 4 hours. The reaction mixture was cooled to room temperature and filtered. The filter cake was washed with dichloromethane (2x 30 mL). Solvents were removed under reduced pressure and the crude product was purified using silica gel chromatography (cyclohexane / ethyl acetate 1 :0 -> 1 :3) to yield the title compound i31 as a colorless solid (390 mg, 31 %). 1H NMR (400 MHz, CDCI3): δ 4.32 (s, 2 H), 4.03-3.97 (m, 4 H), 3.93-3.86 (m, 4 H), 3.75-3.73 (m, 4 H); MS (MALDI): m/z = 299.6 M+H]+).
  • 4
  • [ 6601-22-5 ]
  • [ 1173206-71-7 ]
  • 3-[(4-chloro-6-morpholin-4-yl-[1,3,5]triazin-2-ylamino)methyl]azetidine-1-carboxylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
46% With triethylamine; In tetrahydrofuran; at 0 - 20℃; for 1h; To a solution of the 3-aminomethyl-azetidine-1-carboxylic acid tert-butyl ester HCl salt (945 mg, 4.24 mmol) and NEt3 (856 mg, 8.48 mmol) in THF (10 mL) at 0° C. was added a suspension of 2,4-dichloro-6-morpholin-4-yl-[1,3,5]triazine (996 mg, 4.24 mmol) at 0° C. The reaction mixture was stirred for another 1 hr at 0° C. and allowed to warm to 20° C. and stirred for 1-4 hrs to drive the reaction to completion. Silica gel (20 g) was added to the reaction mixture and the solvent was removed so that product was adsorbed on the silica gel. The silica gel plug was placed on top of a column to purify by flash chromatography using CH2Cl2/ MeOH/ NH3 (20:1:01) eluent. After unifying the product fraction, and evaporation of solvent, (750 mg, 46percent yield) product was obtained as yellow solid; MS (ESI) m/z 385
  • 5
  • [ 6601-22-5 ]
  • [ 1197159-91-3 ]
 

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