(2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol

• ChemBase ID: 5030
• Molecular Formular: C19H26ClN7O
• Molecular Mass: 403.90904
• Monoisotopic Mass: 403.18873617
• SMILES: OC[C@H](C(C)C)Nc1nc2c(ncn2C(C)C)c(n1)Nc1cc(N)cc(Cl)c1
• Canonical SMILES: OC[C@H](C(C)C)Nc1nc(Nc2cc(N)cc(c2)Cl)c2c(n1)n(cn2)C(C)C
• InChI: InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1
• InChIKey: RAMROQQYRRQPDL-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol
• IUPAC Traditional name: (2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-isopropylpurin-2-yl}amino)-3-methylbutan-1-ol
• Synonyms: (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL

Database IDs

• PubChem SID: 160968462; 99443850
• PubChem CID: 6914609

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988195
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.8308144
• LogD (pH = 7.4): 3.2635682
• Log P: 3.2755492
• Molar Refractivity: 113.8009 cm^3
• Polarizability: 42.359814 Å^3
• Polar Surface Area: 113.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.11
• LOG S: -3.69
• Solubility (Water): 8.22e-02 g/l

DETAILS

DrugBank - DB07379

Drug information: experimental