| CAS Number | 1680184-59-1 |
| Catalog Number | AG00AND4(AGN-PC-0WBNUI) |
| Chemical Name | (2Z)-Afatinib |
| IUPAC Name | (Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide |
| InChI | InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3-/t16-/m0/s1 |
| InChI Key | ULXXDDBFHOBEHA-QGZUEGPWSA-N |
| Molecular Formula | C10H17N3O3 |
| Molecular Weight | 227.2603 |
| SMILES | CC1C=C(NCCC[C@H](N)C(=O)O)NC1=O |
| Synonyms | (2Z)-Afatinib,
ZINC85476334,
AKOS025401063,
(S,Z)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide,
1680184-59-1,
850140-72-6,
|
| Complexity | 702 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 485.162996g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 485.9g/mol |
| Monoisotopic Mass | 485.162996g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 88.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number