| CAS Number | 183320-15-2 |
| Catalog Number | AG0027I2(AGN-PC-00S2QL) |
| Chemical Name | Desmethyl Erlotinib Acetate |
| IUPAC Name | 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl acetate |
| InChI | InChI=1S/C23H23N3O5/c1-4-17-6-5-7-18(12-17)26-23-19-13-21(31-11-10-29-16(2)27)22(30-9-8-28-3)14-20(19)24-15-25-23/h1,5-7,12-15H,8-11H2,2-3H3,(H,24,25,26) |
| InChI Key | XSMVZQAPXNUGBP-UHFFFAOYSA-N |
| MDL Number | MFCD09840372 |
| Molecular Formula | C23H23N3O5 |
| Molecular Weight | 421.4458 |
| SMILES | COCCOc1cc2ncnc(c2cc1OCCOC(=O)C)Nc1cccc(c1)C#C |
| Synonyms | Desmethyl Erlotinib Acetate,
183320-15-2,
SCHEMBL1507567,
CTK8E9034,
DTXSID20581467,
XSMVZQAPXNUGBP-UHFFFAOYSA-N,
ZINC22056270,
AKOS030255395,
NCGC00189235-01,
ACM183320152,
RT-012276,
FT-0666158,
J-011736,
2-[[4-[(3-Ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]ethanol 1-Acetate,
2-{[4-(3-Ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy}ethyl acetate,
6-(2-Acetoxy-ethoxy)-4-(3-ethynyl-phenylamino)-7-(2-methoxy-ethoxy)-quinazoline,
6-(2-Acetoxy-ethoxy)-4-(3-ethynyl-phenylamino)-7-(2-methoxy-ethoxy)quinazoline,
2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]ethanol Acetate Ester,
Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]-, 1-acetate,
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| Complexity | 609 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 421.164g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 421.453g/mol |
| Monoisotopic Mass | 421.164g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 91.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number