6-N-benzyl-9-cyclopentyl-2-N-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine

• ChemBase ID: 3897
• Molecular Formular: C23H31N7
• Molecular Mass: 405.53914
• Monoisotopic Mass: 405.26409403
• SMILES: C1(n2c3nc(nc(c3nc2)NCc2ccccc2)N[C@H]2CC[C@@H](CC2)N)CCCC1
• Canonical SMILES: N[C@@H]1CC[C@H](CC1)Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C1CCCC1
• InChI: InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-
• InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-benzyl-9-cyclopentyl-2-N-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine
• IUPAC Traditional name: 6-N-benzyl-9-cyclopentyl-2-N-[(1r,4r)-4-aminocyclohexyl]purine-2,6-diamine
• Synonyms: 2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine

Database IDs

• PubChem SID: 46506715; 160967332
• PubChem CID: 3543

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388096
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.1149481
• LogD (pH = 7.4): 0.7654011
• Log P: 3.5307767
• Molar Refractivity: 122.4962 cm^3
• Polarizability: 46.157196 Å^3
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.28
• LOG S: -4.08
• Solubility (Water): 3.37e-02 g/l

DETAILS

DrugBank - DB04288

Drug information: experimental