5-({4-[(2,3-dimethyl-3,3a-dihydro-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide

• ChemBase ID: 797903
• Molecular Formular: C21H25N7O2S
• Molecular Mass: 439.5339
• Monoisotopic Mass: 439.17904408
• SMILES: c1(c(ccc(c1)Nc1nc(ccn1)N(C)C1=CC2=NN(C(C2C=C1)C)C)C)S(=O)(=O)N
• Canonical SMILES: CN1N=C2C(C1C)C=CC(=C2)N(c1ccnc(n1)Nc1ccc(c(c1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C21H25N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12,14,17H,1-4H3,(H2,22,29,30)(H,23,24,25)
• InChIKey: LEYWIOZTMQWFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(2,3-dimethyl-3,3a-dihydro-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-({4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide
• Synonyms: 5-(4-((2,3-dimethyl-3,3a-dihydro-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-ylamino)-2-methylbenzenesulfonamide

Database IDs

• CAS Number: 444731-52-6

CALCULATED PROPERTIES

• Acid pKa: 10.410351
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.9561226
• LogD (pH = 7.4): 2.3492382
• Log P: 2.5112512
• Molar Refractivity: 124.8412 cm^3
• Polarizability: 46.085354 Å^3
• Polar Surface Area: 116.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%