| CAS Number | 1346601-52-2 |
| Catalog Number | AG009WP3(AGN-PC-0WBMTN) |
| Chemical Name | 4-methyl Erlotinib |
| IUPAC Name | N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine |
| InChI | InChI=1S/C23H25N3O4/c1-5-17-12-18(7-6-16(17)2)26-23-19-13-21(29-10-8-27-3)22(30-11-9-28-4)14-20(19)24-15-25-23/h1,6-7,12-15H,8-11H2,2-4H3,(H,24,25,26) |
| InChI Key | PENVNSXCNXIPIF-UHFFFAOYSA-N |
| Molecular Formula | C23H25N3O4 |
| Molecular Weight | 407.4623 |
| SMILES | COCCOC(C(OCCOC)=C1)=CC2=C1C(NC3=CC(C#C)=C(C)C=C3)=NC=N2 |
| Synonyms | 4-Methyl Erlotinib Hydrochloride,
OSI-597,
1346601-52-2,
ZINC77302892,
N-[(3-Ethynyl-4-methyl)phenyl]-6,7-bis(2-methoxyethoxy)-4-quinazolinamine Hydrochloride,
Erlotinib impurity G,
CS-AQ-00200,
|
| Complexity | 554 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 407.185g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 407.47g/mol |
| Monoisotopic Mass | 407.185g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 74.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number