N-(2-methoxyethyl)-4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzene-1-sulfonamide

• ChemBase ID: 5425
• Molecular Formular: C20H26N6O3S
• Molecular Mass: 430.52384
• Monoisotopic Mass: 430.17870972
• SMILES: c1(nc(ncc1)Nc1ccc(cc1)S(=O)(=O)NCCOC)c1n(c(nc1)C)C(C)C
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C(C)C)C
• InChI: InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)
• InChIKey: LDXLQEXLXZCYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}-N-(2-methoxyethyl)benzenesulfonamide
• Synonyms: N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE

Database IDs

• PubChem SID: 99444261; 160968853
• PubChem CID: 24963033

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.610535
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2514064
• LogD (pH = 7.4): 1.8783628
• Log P: 1.9059092
• Molar Refractivity: 115.3539 cm^3
• Polarizability: 45.733624 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.21
• LOG S: -3.5
• Solubility (Water): 1.37e-01 g/l

DETAILS

DrugBank - DB07790

Drug information: experimental