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

• ChemBase ID: 164156
• Molecular Formular: C21H25ClN6O
• Molecular Mass: 412.9158
• Monoisotopic Mass: 412.17783713
• SMILES: n1c(nc2c(c1Nc1ccc(cc1)N1CCOCC1)ncn2C1CCCCC1)Cl
• Canonical SMILES: Clc1nc(Nc2ccc(cc2)N2CCOCC2)c2c(n1)n(cn2)C1CCCCC1
• InChI: InChI=1S/C21H25ClN6O/c22-21-25-19(18-20(26-21)28(14-23-18)17-4-2-1-3-5-17)24-15-6-8-16(9-7-15)27-10-12-29-13-11-27/h6-9,14,17H,1-5,10-13H2,(H,24,25,26)
• InChIKey: RRZNYEDYEXGHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-9H-purin-6-amine
• IUPAC Traditional name: 2-chloro-9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]purin-6-amine
• Synonyms: 2-Chloro-9-cyclohexyl-N-[4-(4-morpholinyl)phenyl]-9H-purin-6-amine

Database IDs

• CAS Number: 737005-53-7
• PubChem SID: 162258291
• PubChem CID: 10454386

CALCULATED PROPERTIES

• Acid pKa: 15.550121
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.558544
• LogD (pH = 7.4): 4.558875
• Log P: 4.5588794
• Molar Refractivity: 115.2977 cm^3
• Polarizability: 43.645927 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C365120

Purmorphamine intermediate.