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JNK inhibitor structure
JNK inhibitor structure

JNK inhibitor

Iupac Name:3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CAS No.:1408064-71-0
Molecular Weight:493.571
1. Names and Identifiers
1.1 Name
JNK inhibitor
1.2 Synonyms

3-[[4-(Dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide Benzamide, 3-[[4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]- CS-2418 JNK inhibitor 7 JNK-IN-7

1.3 CAS No.
1408064-71-0
1.4 CID
57340685
1.5 Molecular Formula
C28H27N7O2 (isomer)
1.6 Inchi
InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
1.7 InChkey
RADRIIWGHYFWPP-WEVVVXLNSA-N
1.8 Canonical Smiles
CN(C)CC=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4
1.9 Isomers Smiles
CN(C)C/C=C/C(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4
2. Properties
3.1 Density
1.301±0.06 g/cm3(Predicted)
3.1 Solubility
Insuluble (2.8E-4 g/L) (25 oC),
3.2 pKa
13.34±0.70(Predicted)
3. Computational chemical data
  • Molecular Weight:493.571g/mol
  • Molecular Formula:C28H27N7O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:493.22262313
  • Monoisotopic Mass:493.22262313
  • Complexity:753
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:112
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
4. Recommended Suppliers
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JNK inhibitor
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JNK-IN-7
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JNK-IN-7
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
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