| CAS Number | 1158838-43-7 |
| Catalog Number | AG00924F(AGN-PC-0696DW) |
| Chemical Name | 4-[[2-[[4-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]phenyl]amino]-5-fluoro-4-pyrimidinyl]amino]-N-(2-chlorophenyl)benzamide |
| IUPAC Name | 4-[[2-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-(2-chlorophenyl)benzamide |
| InChI | InChI=1S/C31H29ClFN7O3/c1-20(41)39-14-16-40(17-15-39)28(42)18-21-6-10-24(11-7-21)36-31-34-19-26(33)29(38-31)35-23-12-8-22(9-13-23)30(43)37-27-5-3-2-4-25(27)32/h2-13,19H,14-18H2,1H3,(H,37,43)(H2,34,35,36,38) |
| InChI Key | GAAHSFKFIMENOG-UHFFFAOYSA-N |
| MDL Number | MFCD16495815 |
| Molecular Formula | C31H29ClFN7O3 |
| Molecular Weight | 602.0585 |
| SMILES | O=C(N1CCN(CC1)C(=O)C)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccc(cc1)C(=O)Nc1ccccc1Cl)F |
| Synonyms | 1158838-43-7,
4-{[2-({4-[2-(4-Acetylpiperazin-1-Yl)-2-Oxoethyl]phenyl}amino)-5-Fluoropyrimidin-4-Yl]amino}-N-(2-Chlorophenyl)benzamide,
Benzamide,4-[[2-[[4-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]phenyl]amino]-5-fluoro-4-pyrimidinyl]amino]-N-(2-chlorophenyl)-,
Aurora A inhibitor II,
3h0z,
2,4-Bisanilinopyrimidine, 9,
CHEMBL508307,
BDBM31836,
ZINC39280116,
NCGC00386596-01,
Q27454414,
4-(2-(4-(2-(4-Acetylpiperazin-1-yl)-2-oxoethyl)phenylamino)-5-fluoropyrimidin-4-ylamino)-N-(2-chlorophenyl)benzamide,
45B,
Benzamide, 4-[[2-[[4-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]phenyl]amino]-5-fluoro-4-pyrimidinyl]amino]-N-(2-chlorophenyl)-,
|
| Complexity | 938 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 601.200444g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 602.1g/mol |
| Monoisotopic Mass | 601.200444g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 120Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number