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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

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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

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Shanghai Haoyuan Chemexpress Co., Ltd

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JNK-IN-7

Purity:99%Packing: 200kg/bag FOB
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JNK-IN-7

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.Computational chemical data

4.Recommended Suppliers