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

• ChemBase ID: 177111
• Molecular Formular: C31H32N6O2
• Molecular Mass: 520.62478
• Monoisotopic Mass: 520.25867429
• SMILES: n1c(nc2c(c1Nc1ccc(cc1)N1CCOCC1)ncn2C1CCCCC1)Oc1ccc2c(c1)cccc2
• Canonical SMILES: C1CCC(CC1)n1cnc2c1nc(Oc1ccc3c(c1)cccc3)nc2Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C31H32N6O2/c1-2-8-26(9-3-1)37-21-32-28-29(33-24-11-13-25(14-12-24)36-16-18-38-19-17-36)34-31(35-30(28)37)39-27-15-10-22-6-4-5-7-23(22)20-27/h4-7,10-15,20-21,26H,1-3,8-9,16-19H2,(H,33,34,35)
• InChIKey: UWBUELXPWCYFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 483367-10-8
• PubChem SID: 164233021
• PubChem CID: 29986714

CALCULATED PROPERTIES

• Acid pKa: 15.43821
• 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: 59.498928 Å^3
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Tan Solid
• Melting Point: 210-212°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P840300

Activates the Hedgehog pathway.

REFERENCES

• Cooper, M., et al.: Science, 280, 1603 (1998)
• Ingham, P., et al.: Genes Dev., 15, 3059 (1998)
• Beachy, P., et al.: Nature, 432, 324 (1998)
• Wu, X., et al.: Chem. Biol., 11, 1229 (1998)