3-[(2E)-4-(dimethylamino)but-2-enamido]-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

• ChemBase ID: 312911
• Molecular Formular: C29H29N7O2
• Molecular Mass: 507.58626
• Monoisotopic Mass: 507.2382732
• SMILES: C(=O)(c1cc(ccc1)NC(=O)/C=C/CN(C)C)Nc1cc(c(cc1)Nc1nc(ccn1)c1cnccc1)C
• Canonical SMILES: CN(C/C=C/C(=O)Nc1cccc(c1)C(=O)Nc1ccc(c(c1)C)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
• InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-4-(dimethylamino)but-2-enamido]-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide; N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
• IUPAC Traditional name: 3-[(2E)-4-(dimethylamino)but-2-enamido]-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide; N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
• Synonyms: JNK-IN-8; JNK inhibitor IX

Database IDs

• CAS Number: 1410880-22-6

CALCULATED PROPERTIES

• Acid pKa: 13.36315
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2835517
• LogD (pH = 7.4): 2.978074
• Log P: 4.3977704
• Molar Refractivity: 153.0222 cm^3
• Polarizability: 57.23934 Å^3
• Polar Surface Area: 112.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: JNK

Product Information

• Salt Data: Free Base