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CAS No. : | 1264097-17-7 | MDL No. : | MFCD18425906 |
Formula : | C10H12ClN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OVTDGUKFHSTJRM-UHFFFAOYSA-N |
M.W : | 209.68 | Pubchem ID : | 50944209 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.35 |
TPSA : | 43.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.95 |
Log Po/w (WLOGP) : | 2.32 |
Log Po/w (MLOGP) : | 1.45 |
Log Po/w (SILICOS-IT) : | 1.12 |
Consensus Log Po/w : | 1.37 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.82 |
Solubility : | 0.319 mg/ml ; 0.00152 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.5 |
Solubility : | 0.67 mg/ml ; 0.0032 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.97 |
Solubility : | 0.226 mg/ml ; 0.00108 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.3 g | With N-ethyl-N,N-diisopropylamine; In isopropyl alcohol; at 100.0℃; for 2.0h; | A mixture of l-benzyl- lH-pyrazol-4-amine hydrochloride (2.43 g, 11.59 mmol, 1.20 equiv), 2,6-dichloro-9-(propan-2-yl)-9H-purine (2.23 g, 9.65 mmol, 1.00 equiv) and DIEA (1.24 g, 9.59 mmol, 0.99 equiv) in propan-2-ol (30 mL) was stirred for 2 h at 100 C in an oil bath. The resulting mixture was concentrated under vacuum. The residue was purified on a silica gel column with ethyl acetate/petroleum ether (1/1) to afford 2.3 g (65%) of N-(l -benzyl- 1H- pyrazol-4-yl)-2-chloro-9-(propan-2-yl)-9H-purin-6-amine as a dark red solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In isopropyl alcohol; at 100.0℃; for 6.0h; | A mixture of l-benzyl-lH-pyrazol-4-amine hydrochloride (510 mg, 2.43 mmol, 1.19 equiv), 2,6-dichloro-9-(2-methylpropyl)-9H-purine (500 mg, 2.04 mmol, 1.00 equiv), i-propanol (5 mL) and DIEA (1.05 g, 8.12 mmol, 3.98 equiv) was stirred for 6 h at 100C in an oil bath. The resulting mixture was concentrated under vacuum to remove the solvents. The residue was purified on a silica gel column with dichloromethane/methanol (100/1) to afford 600 mg (crude) of N-(l-benzyl-lH-pyrazol-4-yl)-2-chloro-9-(2-methylpropyl)-9H-purin-6-amine as a dark red solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With triethylamine; In isopropyl alcohol; at 80.0℃; for 12.0h; | A mixture of 2,6-dichloro-9-cyclobutyl-9H-purine (500 mg, 2.06 mmol, 1.00 equiv), 1- benzyl-lH-pyrazol-4-amine hydrochloride (250 mg, 1.19 mmol, 1.20 equiv), triethylamine (250 mg, 2.48 mmol, 1.20 equiv) in 20 mL of IPA was stirred for 12 h at 80 C. The resulting mixture was concentrated under vacuum. The residue was dissolved in 50 mL of ethyl acetate. The resulting mixture was washed with 3x30 mL of NH4C1. The resulting solution was dried over anhydrous sodium sulfate and concentrated under vacuum. This resulted in 476 mg (61%) of N-(l-benzyl-lH-pyrazol-4-yl)-2-chloro-9-cyclobutyl-9H-purin-6-amine as an orange solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 2h; | A mixture of <strong>[54916-66-4]5-bromo-2-methoxynicotinic acid</strong> (500 mg, 2.155 mmol), 1-benzyl-1H-pyrazol-4- amine, HCl (452 mg, 2.155 mmol), Huenig's base (1.129 mL, 6.46 mmol) and BOP (1144 mg, 2.59 mmol) in DMF (5 mL) was stirred at rt for 2 h. The reaction mixture was diluted with water, extracted with EtOAc, dried over MgSO4, filtered and concentrated to obtain N-(1-benzyl-1H-pyrazol-4-yl)-5-bromo-2-methoxynicotinamide (750 mg, 1.937 mmol, 90 % yield) as an oil. (0887) MS ESI m/z 388.76 (M+H). (0888) 1H NMR (400 MHz, CDCl3) delta 9.76 - 9.34 (m, 1H), 8.70 - 8.57 (m, 1H), 8.44 - 8.31 (m, 1H), 7.65 - 7.60 (m, 1H), 7.42 - 7.29 (m, 5H), 5.36 - 5.31 (m, 2H), 4.21 - 4.17 (m, 3H). |
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