| CAS Number | 1421373-62-7 |
| Catalog Number | AG009CDL |
| Chemical Name | Mutant EGFR inhibitor |
| IUPAC Name | N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide |
| InChI | InChI=1S/C27H30ClN7O2/c1-6-25(36)31-21-13-22(24(37-5)14-23(21)35(4)12-11-34(2)3)32-27-30-16-19(28)26(33-27)18-15-29-20-10-8-7-9-17(18)20/h6-10,13-16,29H,1,11-12H2,2-5H3,(H,31,36)(H,30,32,33) |
| InChI Key | SUPQPCQJBYPRPC-UHFFFAOYSA-N |
| MDL Number | MFCD28167737 |
| Molecular Formula | C27H30ClN7O2 |
| Molecular Weight | 520.0258 |
| SMILES | C(NC1=CC(NC2=NC=C(Cl)C(C3C4=C(NC=3)C=CC=C4)=N2)=C(OC)C=C1N(CCN(C)C)C)(=O)C=C |
| Synonyms | Mutant EGFR inhibitor,
1421373-62-7,
CHEMBL3353408,
utant EGFR inhibitor,
SCHEMBL14663463,
SUPQPCQJBYPRPC-UHFFFAOYSA-N,
ABM-3627,
BCP23941,
EX-A2254,
BDBM50029664,
AKOS026750607,
ZINC147068258,
CS-2099,
NCGC00378578-01,
BC600758,
HY-13984,
N-(5-{[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-2-{2-dimethylaminoethyl-methylamino}-4-methoxyphenyl)prop-2-enamide,
|
| Complexity | 758 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 519.215g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 520.034g/mol |
| Monoisotopic Mass | 519.215g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 98.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
|
|
Hazard statements
|
H302-H315-H319-H335
|
|
Packing Group
|
|
|
Precautionary statements
|
P261-P305+P351+P338
|
|
UN Code
|
|
Certificate of Analysis
Lot Number