N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine

• ChemBase ID: 4855
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: c1(nc(OCC2CCCCC2)c2[nH]cnc2n1)Nc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)nc[nH]2
• InChI: InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)
• InChIKey: OUEGMEMDEAOAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine
• IUPAC Traditional name: N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine
• Synonyms: 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE

Database IDs

• PubChem SID: 160968287; 99443674
• PubChem CID: 4565

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9346786
• LogD (pH = 7.4): 4.9335256
• Log P: 4.934824
• Molar Refractivity: 98.9643 cm^3
• Polarizability: 37.650875 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.877386

ALOGPS 2.1

• Log P: 5.1
• LOG S: -4.57
• Solubility (Water): 9.60e-03 g/l

DETAILS

DrugBank - DB07203

Drug information: experimental