| CAS Number | 1508256-20-9 |
| Catalog Number | AG01EO86(AGN-PC-3H469D) |
| Chemical Name | Nazartinib S-enantiomer |
| IUPAC Name | N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide |
| InChI | InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35) |
| InChI Key | IOMMMLWIABWRKL-UHFFFAOYSA-N |
| MDL Number | MFCD30534426 |
| Molecular Formula | C26H31ClN6O2 |
| Molecular Weight | 495.0163 |
| SMILES | C1(C)=NC=CC(C(NC2N([C@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)C3=C(Cl)C=CC=C3N=2)=O)=C1 |
| Synonyms | EGF816 S-enantiomer,
1508256-20-9,
NVS-816,
AK546568,
EGF816,
1508250-71-2,
|
| Complexity | 764 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 494.22g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 495.024g/mol |
| Monoisotopic Mass | 494.22g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 83.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number