6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile

• ChemBase ID: 5594
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: C1CN(CCN1CCn1cnc2c1nc(nc2NC1CCCCC1)C#N)C
• Canonical SMILES: N#Cc1nc(NC2CCCCC2)c2c(n1)n(CCN1CCN(CC1)C)cn2
• InChI: InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
• InChIKey: OGODDSLNRULSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
• IUPAC Traditional name: 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile
• Synonyms: 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE

Database IDs

• PubChem SID: 99444436; 160969022
• PubChem CID: 5288616

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.529139
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6351119
• LogD (pH = 7.4): 1.2073973
• Log P: 2.188528
• Molar Refractivity: 107.4553 cm^3
• Polarizability: 40.639687 Å^3
• Polar Surface Area: 85.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.18
• LOG S: -2.87
• Solubility (Water): 4.94e-01 g/l

DETAILS

DrugBank - DB07965

Drug information: experimental