4-[(5-{[(1r,4r)-4-aminocyclohexyl]amino}-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1-sulfonamide

• ChemBase ID: 5327
• Molecular Formular: C17H22N8O2S
• Molecular Mass: 402.47398
• Monoisotopic Mass: 402.15864298
• SMILES: O=S(=O)(N)c1ccc(cc1)Nc1n2ncnc2nc(c1)N[C@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N)n2c(n1)ncn2
• InChI: InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-
• InChIKey: LVRKQJAEQWVSCM-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-{[(1r,4r)-4-aminocyclohexyl]amino}-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(5-{[(1r,4r)-4-aminocyclohexyl]amino}-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
• Synonyms: 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE

Database IDs

• PubChem SID: 99444158; 160968756
• PubChem CID: 23645578

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.932851
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.3069134
• LogD (pH = 7.4): -2.0072658
• Log P: 0.2763897
• Molar Refractivity: 118.3508 cm^3
• Polarizability: 40.558586 Å^3
• Polar Surface Area: 153.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.58
• LOG S: -3.79
• Solubility (Water): 6.55e-02 g/l

DETAILS

DrugBank - DB07687

Drug information: experimental