(2R)-2-amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide

• ChemBase ID: 312830
• Molecular Formular: C22H25N7O2
• Molecular Mass: 419.4796
• Monoisotopic Mass: 419.20697308
• SMILES: c1c(cc2c3c1c(=O)[nH]ncc3c([nH]2)c1cnn(c1)C)NC(=O)[C@@H](C1CCCCC1)N
• Canonical SMILES: Cn1ncc(c1)c1[nH]c2c3c1cn[nH]c(=O)c3cc(c2)NC(=O)[C@@H](C1CCCCC1)N
• InChI: InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
• InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^4,^1^3]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide
• IUPAC Traditional name: (2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.0^4,^1^3]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide
• Synonyms: PF-00477736; PF 477736

Database IDs

• CAS Number: 952021-60-2

CALCULATED PROPERTIES

• Acid pKa: 11.40662
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.90019315
• LogD (pH = 7.4): 0.7424277
• Log P: 1.7235576
• Molar Refractivity: 130.8941 cm^3
• Polarizability: 46.442245 Å^3
• Polar Surface Area: 130.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Chk

Product Information

• Salt Data: Free Base