N6-cyclohexyl-N2-[2-methyl-4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine

• ChemBase ID: 313213
• Molecular Formular: C22H29N7O
• Molecular Mass: 407.51196
• Monoisotopic Mass: 407.24335858
• SMILES: c1(ccc(c(c1)C)Nc1nc2c(c(n1)NC1CCCCC1)nc[nH]2)N1CCOCC1
• Canonical SMILES: Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2c(n1)[nH]cn2)N1CCOCC1
• InChI: InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
• InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclohexyl-N2-[2-methyl-4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine
• IUPAC Traditional name: N6-cyclohexyl-N2-[2-methyl-4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine
• Synonyms: MPI-0479605

Database IDs

• CAS Number: 1246529-32-7

CALCULATED PROPERTIES

• Acid pKa: 9.70904
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.091052
• LogD (pH = 7.4): 4.0897107
• Log P: 4.0916386
• Molar Refractivity: 120.0834 cm^3
• Polarizability: 44.6173 Å^3
• Polar Surface Area: 90.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Kinesin

Product Information

• Salt Data: Free Base