| CAS Number | 1408064-71-0 |
| Catalog Number | AG001CS6(AGN-PC-0WG3BK) |
| Chemical Name | Benzamide, 3-[[4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]- |
| IUPAC Name | 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide |
| 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+ |
| InChI Key | RADRIIWGHYFWPP-WEVVVXLNSA-N |
| MDL Number | MFCD25976765 |
| Molecular Formula | C28H27N7O2 |
| Molecular Weight | 493.5597 |
| SMILES | O=C(NC1=CC=C(NC2=NC=CC(C3=CC=CN=C3)=N2)C=C1)C4=CC=CC(NC(/C=C/CN(C)C)=O)=C4 |
| Synonyms | JNK-IN-7,
1408064-71-0,
JNK inhibitor,
(E)-3-(4-(dimethylamino)but-2-enamido)-N-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide,
CHEMBL3393607,
SCHEMBL14979768,
BDBM86632,
BCP13495,
EX-A2476,
MFCD25976765,
ZINC87723492,
AKOS030526494,
CS-1554,
NCGC00379020-03,
HY-15617,
Benzamide, 3-[[4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]-N-[4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-,
A3519,
A15136,
|
| Complexity | 753 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 493.223g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 493.571g/mol |
| Monoisotopic Mass | 493.223g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 112A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
|
|
Hazard statements
|
H302
|
|
Packing Group
|
|
|
Precautionary statements
|
P280-P305+P351+P338
|
|
UN Code
|
|
Certificate of Analysis
Lot Number