(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[(1E)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino})methylidene]prop-2-enamide

• ChemBase ID: 225925
• Molecular Formular: C28H28N6O4
• Molecular Mass: 512.55972
• Monoisotopic Mass: 512.21720341
• SMILES: c1(N/C(=N/C(=O)/C=C/c2cc3c(OCO3)cc2)/NCCc2c3c([nH]c2)ccc(c3)OC)nc(cc(n1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCN/C(=N\C(=O)/C=C/c1ccc3c(c1)OCO3)/Nc1nc(C)cc(n1)C)c[nH]2
• InChI: InChI=1S/C28H28N6O4/c1-17-12-18(2)32-28(31-17)34-27(29-11-10-20-15-30-23-7-6-21(36-3)14-22(20)23)33-26(35)9-5-19-4-8-24-25(13-19)38-16-37-24/h4-9,12-15,30H,10-11,16H2,1-3H3,(H2,29,31,32,33,34,35)/b9-5+
• InChIKey: QXKYWSFLEGOSMX-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[(1E)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino})methylidene]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[(1E)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino})methylidene]prop-2-enamide

Database IDs

• PubChem SID: 164281835
• PubChem CID: 16448654

CALCULATED PROPERTIES

• Acid pKa: 14.270303
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 3.7159073
• LogD (pH = 7.4): 3.7162552
• Log P: 3.7162597
• Molar Refractivity: 144.8111 cm^3
• Polarizability: 55.30927 Å^3
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds