8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine

• ChemBase ID: 2796
• Molecular Formular: C14H14FN5O2
• Molecular Mass: 303.2916632
• Monoisotopic Mass: 303.11315293
• SMILES: COc1c(Cc2nc3nc(nc(c3[nH]2)N)F)cc(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cc1nc2c([nH]1)c(N)nc(n2)F)OC
• InChI: InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)
• InChIKey: MWHAHELTVGJGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine
• IUPAC Traditional name: 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine
• Synonyms: 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

Database IDs

• PubChem SID: 46507104; 160966244
• PubChem CID: 448973

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.300349
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6894287
• LogD (pH = 7.4): 1.6890724
• Log P: 1.6895529
• Molar Refractivity: 81.1721 cm^3
• Polarizability: 29.46338 Å^3
• Polar Surface Area: 98.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.32
• LOG S: -3.24
• Solubility (Water): 1.73e-01 g/l

DETAILS

DrugBank - DB03093

Drug information: experimental