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1410880-22-6 | Benzamide, 3-[[4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[3-methyl-4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-
CAS No: 1410880-22-6 Catalog No: AG001FVN MDL No:MFCD22124890
Product Description
Catalog Number:
AG001FVN
Chemical Name:
Benzamide, 3-[[4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[3-methyl-4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-
CAS Number:
1410880-22-6
Molecular Formula:
C29H29N7O2
Molecular Weight:
507.5863
MDL Number:
MFCD22124890
IUPAC Name:
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
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+
InChI Key:
GJFCSAPFHAXMSF-UXBLZVDNSA-N
SMILES:
CN(CC=CC(=O)Nc1cccc(c1)C(=O)Nc1ccc(c(c1)C)Nc1nccc(n1)c1cccnc1)C
Properties
Complexity:
791
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
507.238g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
507.598g/mol
Monoisotopic Mass:
507.238g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Irreversible protein kinase inhibitors: balancing the benefits and risks. | Journal of medicinal chemistry 20120726 |
| Discovery of potent and selective covalent inhibitors of JNK. | Chemistry & biology 20120127 |
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