4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol

• ChemBase ID: 5858
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(nc(OCC2CCCCC2)c2nc[nH]c2n1)Nc1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)
• InChIKey: RFSDQDHHBKYQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol
• IUPAC Traditional name: 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol
• Synonyms: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE

Database IDs

• PubChem SID: 160969285; 99444704
• PubChem CID: 447649

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947113
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.932058
• LogD (pH = 7.4): 4.038736
• Log P: 4.0696716
• Molar Refractivity: 94.5202 cm^3
• Polarizability: 36.383278 Å^3
• Polar Surface Area: 95.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.28
• LOG S: -3.9
• Solubility (Water): 4.26e-02 g/l

DETAILS

DrugBank - DB08233

Drug information: experimental