2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile

• ChemBase ID: 313231
• Molecular Formular: C14H16F3N7
• Molecular Mass: 339.3189496
• Monoisotopic Mass: 339.14192821
• SMILES: n1c(nc(c(c1)C(F)(F)F)NC)Nc1cn(nc1C)C(C#N)(C)C
• Canonical SMILES: N#CC(n1nc(c(c1)Nc1ncc(c(n1)NC)C(F)(F)F)C)(C)C
• InChI: InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
• InChIKey: ZPPUMAMZIMPJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}pyrazol-1-yl)propanenitrile
• Synonyms: GNE-0877

Database IDs

• CAS Number: 1374828-69-9

CALCULATED PROPERTIES

• Acid pKa: 10.596117
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1315212
• LogD (pH = 7.4): 2.2088623
• Log P: 2.210224
• Molar Refractivity: 95.4015 cm^3
• Polarizability: 29.287836 Å^3
• Polar Surface Area: 91.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base