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

• ChemBase ID: 5866
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc(OCC2CCCCC2)c2nc[nH]c2n1)Nc1ccc(cc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)
• InChIKey: RUUOIINPNMNPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzamide
• IUPAC Traditional name: 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzamide
• Synonyms: 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE

Database IDs

• PubChem SID: 99444712; 160969293
• PubChem CID: 447656

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.97016
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0870008
• LogD (pH = 7.4): 3.1936994
• Log P: 3.2238774
• Molar Refractivity: 101.6177 cm^3
• Polarizability: 38.619793 Å^3
• Polar Surface Area: 118.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.48
• LOG S: -4.07
• Solubility (Water): 3.14e-02 g/l

DETAILS

DrugBank - DB08241

Drug information: experimental