| CAS Number | 1397922-61-0 |
| Catalog Number | AG01EO88(AGN-PC-3H46AA) |
| Chemical Name | Pyrotinib dimaleate |
| IUPAC Name | (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide |
| InChI | InChI=1S/C32H31ClN6O3.2C4H4O4/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23;2*5-3(6)1-2-4(7)8/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40);2*1-2H,(H,5,6)(H,7,8)/b12-10+;2*2-1-/t24-;;/m1../s1 |
| InChI Key | KLHFGQSCVQPTIN-XUZAKNADSA-N |
| MDL Number | MFCD31657349 |
| Molecular Formula | C40H39ClN6O11 |
| Molecular Weight | 815.2243 |
| SMILES | O=C(NC1=C(OCC)C=C2N=CC(C#N)=C(NC3=CC=C(OCC4=NC=CC=C4)C(Cl)=C3)C2=C1)/C=C/[C@@H]5N(C)CCC5.O=C(O)/C=CC(O)=O.O=C(O)/C=CC(O)=O |
| UNII | 85KUE857XM |
| Synonyms | Pyrotinib dimaleate,
UNII-85KUE857XM,
85KUE857XM,
1397922-61-0,
SHR-1258 dimaleate,
SHR1258 dimaleate,
SCHEMBL19512296,
KLHFGQSCVQPTIN-XUZAKNADSA-N,
HY-104065B,
2-Propenamide, N-(4-((3-chloro-4-(2-pyridinylmethoxy)phenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-3-((2R)-1-methyl-2-pyrrolidinyl)-, (2E)-, (2Z)-2-butenedioate (1:2),
CS-0046033,
(E)-N-[4-[[3-chloro-4-(2-pyridylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolyl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide dimaleate,
|
| Complexity | 1080 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 3 |
| Exact Mass | 814.237g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 58 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 815.233g/mol |
| Monoisotopic Mass | 814.237g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 262A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number