| CAS Number | 2248003-71-4 |
| Catalog Number | AG01FHJQ(AGN-PC-3H4B0D) |
| Chemical Name | AZD3229 Tosylate |
| IUPAC Name | N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid |
| InChI | InChI=1S/C24H26FN7O3.C7H8O3S/c1-15(2)21-12-32(31-30-21)13-22(33)28-16-4-6-17(7-5-16)29-24-23-19(25)10-18(35-9-8-34-3)11-20(23)26-14-27-24;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,33)(H,26,27,29);2-5H,1H3,(H,8,9,10) |
| InChI Key | AWHHAHZPRULJMA-UHFFFAOYSA-N |
| MDL Number | MFCD31807625 |
| Molecular Formula | C31H34FN7O6S |
| Molecular Weight | 651.7084 |
| SMILES | C1C(F)=C2C(NC3C=CC(NC(CN4N=NC(C(C)C)=C4)=O)=CC=3)=NC=NC2=CC=1OCCOC.C1C=C(C)C=CC=1S(=O)(=O)O |
| Synonyms | AZD3229 Tosylate,
2248003-71-4,
SCHEMBL20547018,
HY-112802A,
CS-0080517,
A16867,
|
| Complexity | 873 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 651.228g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 651.714g/mol |
| Monoisotopic Mass | 651.228g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 179A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number