8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine

• ChemBase ID: 5724
• Molecular Formular: C19H15ClF2N6
• Molecular Mass: 400.8124064
• Monoisotopic Mass: 400.10147863
• SMILES: c1(Nc2c(cccc2F)F)ncc2c(n1)n(c(Nc1ccccc1Cl)n2)CC
• Canonical SMILES: CCn1c(Nc2ccccc2Cl)nc2c1nc(nc2)Nc1c(F)cccc1F
• InChI: InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
• InChIKey: ZWKOUFZHPNIQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine
• IUPAC Traditional name: 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine
• Synonyms: 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM

Database IDs

• PubChem SID: 99444567; 160969151
• PubChem CID: 6852209

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.592284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.239848
• LogD (pH = 7.4): 5.3871346
• Log P: 5.416276
• Molar Refractivity: 102.86 cm^3
• Polarizability: 38.525715 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.71
• LOG S: -4.58
• Solubility (Water): 1.06e-02 g/l

DETAILS

DrugBank - DB08096

Drug information: experimental