| CAS Number | 1026753-54-7 |
| Catalog Number | AG008W9B(AGN-PC-0WH4PY) |
| Chemical Name | Imatinib para-Diaminomethylbenzene |
| IUPAC Name | 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide |
| InChI | InChI=1S/C29H31N7O/c1-21-18-25(9-10-26(21)33-29-31-13-11-27(34-29)24-4-3-12-30-19-24)32-28(37)23-7-5-22(6-8-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) |
| InChI Key | XAHUGGOJOZBPPK-UHFFFAOYSA-N |
| MDL Number | MFCD30741278 |
| Molecular Formula | C29H31N7O |
| Molecular Weight | 493.6027 |
| SMILES | CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3)CC1 |
| Synonyms | 1026753-54-7,
SCHEMBL13845837,
ZINC38413756,
ACN-026575,
Imatinib Para-diaminomethylbenzene Impurity Trihydrochloride,
4-[(4-Methyl-1-piperazinyl)methyl]-N-[5-methyl-4-[(4-pyridinyl)-2-pyrimidinylamino]phenyl]benzamideTrihydrochloride,
N-(3-methyl-4-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide,
Imatinib Impurity H,
Imatinib para-Diaminomethylbenzene,
?Imatinib Para-diaminomethylbenzene,
CID10239086,
CID 10239086,
|
| Complexity | 706 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 493.259g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 493.615g/mol |
| Monoisotopic Mass | 493.259g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 86.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number