(3S)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile

• ChemBase ID: 312822
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: n1cnc(c2c1[nH]cc2)c1cnn(c1)[C@H](C1CCCC1)CC#N
• Canonical SMILES: N#CC[C@H](n1ncc(c1)c1ncnc2c1cc[nH]2)C1CCCC1
• InChI: InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1
• InChIKey: HFNKQEVNSGCOJV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: (3S)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrazol-1-yl)propanenitrile
• Synonyms: S-Ruxolitinib

Database IDs

• CAS Number: 941685-37-6

CALCULATED PROPERTIES

• Acid pKa: 13.89365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1799238
• LogD (pH = 7.4): 2.4738674
• Log P: 2.4793217
• Molar Refractivity: 98.0065 cm^3
• Polarizability: 34.707794 Å^3
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: JAK

Product Information

• Salt Data: Free Base