3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol

• ChemBase ID: 5933
• Molecular Formular: C23H32N6O4S
• Molecular Mass: 488.60298
• Monoisotopic Mass: 488.22057453
• SMILES: O=S(=O)(CCNCCCO)c1ccc(cc1)Nc1nc(c2nc[nH]c2n1)OCC1CCCCC1
• Canonical SMILES: OCCCNCCS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)
• InChIKey: AMFGILNPFBVREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol
• Synonyms: 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL

Database IDs

• PubChem SID: 160969358; 99444780
• PubChem CID: 6852201

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.023945
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.27563918
• LogD (pH = 7.4): 1.5649805
• Log P: 2.0317373
• Molar Refractivity: 129.9284 cm^3
• Polarizability: 51.29301 Å^3
• Polar Surface Area: 142.12 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -4.2
• Solubility (Water): 3.05e-02 g/l

DETAILS

DrugBank - DB08309

Drug information: experimental