9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-2-(naphthalen-1-yloxy)-9H-purin-6-amine

• ChemBase ID: 313053
• Molecular Formular: C31H32N6O2
• Molecular Mass: 520.62478
• Monoisotopic Mass: 520.25867429
• SMILES: c12c(c(nc(n2)Oc2c3c(ccc2)cccc3)Nc2ccc(N3CCOCC3)cc2)ncn1C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1cnc2c1nc(nc2Nc1ccc(cc1)N1CCOCC1)Oc1cccc2c1cccc2
• InChI: InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)
• InChIKey: FYBHCRQFSFYWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-2-(naphthalen-1-yloxy)-9H-purin-6-amine
• IUPAC Traditional name: purmorphamine
• Synonyms: Purmorphamine

Database IDs

• CAS Number: 483367-10-8

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.8185406
• LogD (pH = 7.4): 6.818875
• Log P: 6.818879
• Molar Refractivity: 152.4361 cm^3
• Polarizability: 59.50309 Å^3
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 15.437149

PROPERTIES

Pharmacology Properties

• Target: Hedgehog; Smoothened

Product Information

• Salt Data: Free Base