(2R)-2-({6-[benzyl(methyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)butan-1-ol

• ChemBase ID: 4322
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: OC[C@@H](CC)Nc1nc2n(C(C)C)cnc2c(n1)N(Cc1ccccc1)C
• Canonical SMILES: CC[C@@H](Nc1nc(N(Cc2ccccc2)C)c2c(n1)n(cn2)C(C)C)CO
• InChI: InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
• InChIKey: YPYWONAECUVKHY-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({6-[benzyl(methyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)butan-1-ol
• IUPAC Traditional name: (2R)-2-({6-[benzyl(methyl)amino]-9-isopropylpurin-2-yl}amino)butan-1-ol
• Synonyms: N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL

Database IDs

• PubChem SID: 46506238; 160967754
• PubChem CID: 5289296

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.330074
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.948848
• LogD (pH = 7.4): 3.507221
• Log P: 3.5280488
• Molar Refractivity: 110.3791 cm^3
• Polarizability: 41.175545 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.45
• LOG S: -3.19
• Solubility (Water): 2.40e-01 g/l

DETAILS

DrugBank - DB04776

Drug information: experimental