2-[(1r,4r)-4-(4-{4-amino-5-oxo-5H,6H,7H,8H-pyrimido[5,4-f][1,4]oxazepin-6-yl}phenyl)cyclohexyl]acetic acid

• ChemBase ID: 313248
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: n1cnc2c(c1N)C(=O)N(CCO2)c1ccc(cc1)[C@@H]1CC[C@H](CC1)CC(=O)O
• Canonical SMILES: OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)N1CCOc2c(C1=O)c(N)ncn2
• InChI: InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
• InChIKey: GEVVQZHMFVFGLN-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1r,4r)-4-(4-{4-amino-5-oxo-5H,6H,7H,8H-pyrimido[5,4-f][1,4]oxazepin-6-yl}phenyl)cyclohexyl]acetic acid
• IUPAC Traditional name: [(1r,4r)-4-(4-{4-amino-5-oxo-7H,8H-pyrimido[5,4-f][1,4]oxazepin-6-yl}phenyl)cyclohexyl]acetic acid
• Synonyms: PF-04620110

Database IDs

• CAS Number: 1109276-89-2

CALCULATED PROPERTIES

• Acid pKa: 4.6895
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2788234
• LogD (pH = 7.4): 0.5103262
• Log P: 2.9082615
• Molar Refractivity: 108.1999 cm^3
• Polarizability: 40.40945 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Transferase

Product Information

• Salt Data: Free Base