9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine

• ChemBase ID: 3680
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: COc1ccc(OC)cc1Cc1nc2c(N)nc(nc2n1CCCC)F
• Canonical SMILES: CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N
• InChI: InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
• InChIKey: PASRTKOWXJDFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine
• IUPAC Traditional name: 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoropurin-6-amine
• Synonyms: 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

Database IDs

• PubChem SID: 46507870; 160967118
• PubChem CID: 448974

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.673368
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.172683
• LogD (pH = 7.4): 3.278046
• Log P: 3.2795854
• Molar Refractivity: 98.3222 cm^3
• Polarizability: 36.705505 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.66
• LOG S: -3.97
• Solubility (Water): 3.83e-02 g/l

DETAILS

DrugBank - DB04054

Drug information: experimental