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

• ChemBase ID: 226350
• Molecular Formular: C29H32N6O4
• Molecular Mass: 528.60218
• Monoisotopic Mass: 528.24850353
• SMILES: c1(N/C(=N/C(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)/NCCc2c[nH]c3c2cccc3)nc(cc(n1)C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)/N=C(/Nc2nc(C)cc(n2)C)\NCCc2c[nH]c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C29H32N6O4/c1-18-14-19(2)33-29(32-18)35-28(30-13-12-21-17-31-23-9-7-6-8-22(21)23)34-26(36)11-10-20-15-24(37-3)27(39-5)25(16-20)38-4/h6-11,14-17,31H,12-13H2,1-5H3,(H2,30,32,33,34,35,36)/b11-10+
• InChIKey: UYHRWEQIGPIOJH-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282260
• PubChem CID: 2718739

CALCULATED PROPERTIES

• Acid pKa: 14.27
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 3.7773054
• LogD (pH = 7.4): 3.777679
• Log P: 3.7776837
• Molar Refractivity: 151.9706 cm^3
• Polarizability: 57.88451 Å^3
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds