9-cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile

• ChemBase ID: 5596
• Molecular Formular: C23H24N8O
• Molecular Mass: 428.48966
• Monoisotopic Mass: 428.20730743
• SMILES: c1nc2c(n1C1CCCC1)nc(nc2Nc1ccccc1OCCCn1cncc1)C#N
• Canonical SMILES: N#Cc1nc(Nc2ccccc2OCCCn2cncc2)c2c(n1)n(cn2)C1CCCC1
• InChI: InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
• InChIKey: JJNKDTWKWYLERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile
• IUPAC Traditional name: 9-cyclopentyl-6-({2-[3-(imidazol-1-yl)propoxy]phenyl}amino)purine-2-carbonitrile
• Synonyms: 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE

Database IDs

• PubChem SID: 99444438; 160969024
• PubChem CID: 11464526

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.694548
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7132192
• LogD (pH = 7.4): 3.3278291
• Log P: 3.404388
• Molar Refractivity: 120.3466 cm^3
• Polarizability: 45.7109 Å^3
• Polar Surface Area: 106.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -3.31
• Solubility (Water): 2.08e-01 g/l

DETAILS

DrugBank - DB07967

Drug information: experimental