2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(propan-2-yl)-9H-purin-8-amine

• ChemBase ID: 5725
• Molecular Formular: C20H16F3N5O
• Molecular Mass: 399.3691496
• Monoisotopic Mass: 399.13069482
• SMILES: c1(nc2c(nc(Nc3c(F)cccc3)n2C(C)C)cn1)Oc1c(F)cccc1F
• Canonical SMILES: Fc1ccccc1Nc1nc2c(n1C(C)C)nc(nc2)Oc1c(F)cccc1F
• InChI: InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)
• InChIKey: OGWSGDLIXOEZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(propan-2-yl)-9H-purin-8-amine
• IUPAC Traditional name: 2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-isopropylpurin-8-amine
• Synonyms: 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE

Database IDs

• PubChem SID: 160969152; 99444568
• PubChem CID: 9543517

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3951597
• LogD (pH = 7.4): 5.431386
• Log P: 5.4318695
• Molar Refractivity: 100.445 cm^3
• Polarizability: 37.79707 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.11
• LOG S: -4.78
• Solubility (Water): 6.66e-03 g/l

DETAILS

DrugBank - DB08097

Drug information: experimental