3-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(pyridin-3-yl)pyrazine-2-carboxamide

• ChemBase ID: 313062
• Molecular Formular: C21H23N7O3S
• Molecular Mass: 453.51742
• Monoisotopic Mass: 453.15830863
• SMILES: c1c(nc(c(n1)N)C(=O)Nc1cnccc1)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)c1cnc(c(n1)C(=O)Nc1cccnc1)N
• InChI: InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)
• InChIKey: FHCSBLWRGCOVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(pyridin-3-yl)pyrazine-2-carboxamide
• IUPAC Traditional name: 3-amino-6-[4-(4-methylpiperazin-1-ylsulfonyl)phenyl]-N-(pyridin-3-yl)pyrazine-2-carboxamide
• Synonyms: AZD2858

Database IDs

• CAS Number: 486424-20-8

CALCULATED PROPERTIES

• Acid pKa: 11.643352
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.49785882
• LogD (pH = 7.4): 1.1295787
• Log P: 1.1470734
• Molar Refractivity: 122.5283 cm^3
• Polarizability: 47.63486 Å^3
• Polar Surface Area: 134.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: GSK-3

Product Information

• Salt Data: Free Base