| CAS Number | 1636180-98-7 |
| Catalog Number | AG01EO8A(AGN-PC-0WOBC4) |
| Chemical Name | Tarloxotinib bromide |
| IUPAC Name | [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;bromide |
| InChI | InChI=1S/C24H23BrClN9O3.BrH/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15;/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36);1H/b5-4+; |
| InChI Key | WAKIMVYUBWMMHJ-FXRZFVDSSA-N |
| MDL Number | MFCD30533434 |
| Molecular Formula | C24H24Br2ClN9O3 |
| Molecular Weight | 681.7669 |
| SMILES | C[N+](C)(C/C=C/C(NC1=CC(C(NC2=CC(Br)=C(Cl)C=C2)=NC=N3)=C3C=N1)=O)CC4=C([N+]([O-])=O)N=CN4C.[Br-] |
| UNII | 3Y31FJ8K50 |
| Synonyms | Tarloxotinib bromide,
UNII-3Y31FJ8K50,
3Y31FJ8K50,
1636180-98-7,
Tarloxotinib bromide [INN],
SCHEMBL11902818,
SCHEMBL17873943,
SB19190,
HY-17632,
CS-0016823,
(2E)-4-((4-(3-Bromo-4-chloroanilino)pyrido(3,4-d)pyrimidin-6-yl)amino)-N,N-dimethyl-N-((1-methyl-4-nitro-1H-imidazol-5-yl)methyl)-4-oxobut-2-en-1-aminium bromide,
1H-Imidazole-5-methanaminium, N-((2E)-4-((4-((3-bromo-4-chlorophenyl)amino)pyrido(3,4-d)pyrimidin-6-yl)amino)-4-oxo-2-buten-1-yl)-N,N,1-trimethyl-4-nitro-, bromide (1:1),
|
| Complexity | 863 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 681.004g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 681.774g/mol |
| Monoisotopic Mass | 679.006g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 143A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number