| CAS Number | 2130958-55-1 |
| Catalog Number | AG01EO87(AGN-PC-3H469E) |
| Chemical Name | N-[2-[[2-(Dimethylamino)ethyl]methylamino]-5-[[4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-propenamide methanesulfonate |
| IUPAC Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]prop-2-enamide;methanesulfonic acid |
| InChI | InChI=1S/C28H31F3N8O2.CH4O3S/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23;1-5(2,3)4/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);1H3,(H,2,3,4) |
| InChI Key | WDPGHXINXNBHAS-UHFFFAOYSA-N |
| MDL Number | MFCD31746903 |
| Molecular Formula | C29H35F3N8O5S |
| Molecular Weight | 664.6990 |
| SMILES | C=CC(NC1=CC(NC2=NC=CC(C3=CN(C)C4=C3C=CC=C4)=N2)=C(OCC(F)(F)F)N=C1N(CCN(C)C)C)=O.CS(=O)(O)=O |
| UNII | Q09ZKD19V0 |
| Synonyms | AST2818 mesylate,
UNII-Q09ZKD19V0,
Q09ZKD19V0,
2130958-55-1,
Alflutinib mesylate,
AST-2818 mesylate,
HY-112870A,
CS-0067492,
2-Propenamide, N-(2-((2-(dimethylamino)ethyl)methylamino)-5-((4-(1-methyl-1H-indol-3-yl)-2-pyrimidinyl)amino)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl)-, compd. with methanesulfonate (1:1),
|
| Complexity | 957 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 664.24g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 664.705g/mol |
| Monoisotopic Mass | 664.24g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 163A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number