(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide

• ChemBase ID: 313056
• Molecular Formular: C25H34N8O
• Molecular Mass: 462.59046
• Monoisotopic Mass: 462.28555775
• SMILES: c1(nc(nc(c1)c1cc2c(cc1)c(n[nH]2)N)NC)N1[C@@H](CC[C@@H](C1)C(=O)NC1CCCCC1)C
• Canonical SMILES: CNc1nc(cc(n1)c1ccc2c(c1)[nH]nc2N)N1C[C@H](CC[C@H]1C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C25H34N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h10-13,15,17-18H,3-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1
• InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
• IUPAC Traditional name: (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
• Synonyms: GSK2334470

Database IDs

• CAS Number: 1227911-45-6

CALCULATED PROPERTIES

• Acid pKa: 14.917842
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.826938
• LogD (pH = 7.4): 3.8265204
• Log P: 3.8870673
• Molar Refractivity: 137.7772 cm^3
• Polarizability: 52.745922 Å^3
• Polar Surface Area: 124.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PDK-1

Product Information

• Salt Data: Free Base