| CAS Number | 2016806-57-6 |
| Catalog Number | AG01EQFL(AGN-PC-3H47A3) |
| Chemical Name | AZ13705339 |
| IUPAC Name | 2-[[N-[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(hydroxymethyl)-2-methylanilino]methyl]benzonitrile |
| InChI | InChI=1S/C33H36FN7O3S/c1-4-45(43,44)31-18-27(11-12-29(31)40-15-13-39(3)14-16-40)37-33-36-20-28(34)32(38-33)41(21-26-8-6-5-7-25(26)19-35)30-17-24(22-42)10-9-23(30)2/h5-12,17-18,20,42H,4,13-16,21-22H2,1-3H3,(H,36,37,38) |
| InChI Key | WPFLVPJXKWCRQK-UHFFFAOYSA-N |
| MDL Number | MFCD00876395 |
| Molecular Formula | C33H36FN7O3S |
| Molecular Weight | 629.7474 |
| SMILES | C(C)S(=O)(=O)C=1C=C(C=CC1N1CCN(CC1)C)NC1=NC=C(C(=N1)N(C1=C(C=CC(=C1)CO)C)CC1=C(C#N)C=CC=C1)F |
| Synonyms | CHEMBL3923175,
BDBM50201641,
AZ13705339,
2-(((2-(3-(Ethylsulfonyl)-4-(4-methylpiperazin-1-yl)phenylamino)-5-fluoropyrimidin-4-yl)(5-(hydroxymethyl)-2-methylphenyl)amino)methyl)benzonitrile,
2016806-57-6,
|
| Complexity | 1090 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 629.258g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 45 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 629.755g/mol |
| Monoisotopic Mass | 629.258g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 134A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number