6-[1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidin-2-yl]-N-(pyrimidin-2-yl)pyrazin-2-amine

• ChemBase ID: 62410
• Molecular Formular: C20H22N6O3S
• Molecular Mass: 426.49208
• Monoisotopic Mass: 426.14740959
• SMILES: S(=O)(=O)(N1C(c2nc(Nc3ncccn3)cnc2)CCC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)S(=O)(=O)N1CCCC1c1cncc(n1)Nc1ncccn1
• InChI: InChI=1S/C20H22N6O3S/c1-14-11-15(6-7-18(14)29-2)30(27,28)26-10-3-5-17(26)16-12-21-13-19(24-16)25-20-22-8-4-9-23-20/h4,6-9,11-13,17H,3,5,10H2,1-2H3,(H,22,23,24,25)
• InChIKey: VQLMBWPVUSVYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidin-2-yl]-N-(pyrimidin-2-yl)pyrazin-2-amine
• IUPAC Traditional name: 6-[1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidin-2-yl]-N-(pyrimidin-2-yl)pyrazin-2-amine
• Synonyms: {6-[1-(4-Methoxy-3-methyl-benzenesulfonyl)-pyrrolidin-2-yl]-pyrazin-2-yl}-pyrimidin-2-yl-amine

Database IDs

• MDL Number: MFCD21605972
• PubChem SID: 162028149
• PubChem CID: 66509338

CALCULATED PROPERTIES

• Acid pKa: 8.262295
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.1595678
• LogD (pH = 7.4): 2.1059668
• Log P: 2.1603918
• Molar Refractivity: 111.9866 cm^3
• Polarizability: 43.308186 Å^3
• Polar Surface Area: 110.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false