N,N-dimethyl-4-{[3-(propan-2-yl)-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide

• ChemBase ID: 1656
• Molecular Formular: C23H33N7O2S
• Molecular Mass: 471.61882
• Monoisotopic Mass: 471.24164433
• SMILES: CC(C)c1c2nc(N[C@H]3CC[C@H](N)CC3)cc(Nc3ccc(cc3)S(=O)(=O)N(C)C)n2nc1
• Canonical SMILES: N[C@@H]1CC[C@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N(C)C)n2c(n1)c(cn2)C(C)C
• InChI: InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
• InChIKey: MDIWBYRNTPTYQI-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{[3-(propan-2-yl)-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(3-isopropyl-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide

Database IDs

• PubChem SID: 46505465; 160965113
• PubChem CID: 5287990

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.55074
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.38600639
• LogD (pH = 7.4): 0.108509146
• Log P: 2.8534873
• Molar Refractivity: 142.5037 cm^3
• Polarizability: 50.504047 Å^3
• Polar Surface Area: 117.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.03
• LOG S: -4.7
• Solubility (Water): 9.34e-03 g/l

DETAILS

DrugBank - DB01888

Drug information: experimental