| CAS Number | 1429176-69-1 |
| Catalog Number | AG009CJA |
| Chemical Name | Mutant IDH1-IN-2 |
| IUPAC Name | (4S)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one |
| InChI | InChI=1S/C24H31F2N5O2/c1-16(2)20-15-33-23(32)31(20)21-8-11-27-22(29-21)28-17(3)19-6-4-18(5-7-19)14-30-12-9-24(25,26)10-13-30/h4-8,11,16-17,20H,9-10,12-15H2,1-3H3,(H,27,28,29)/t17-,20+/m0/s1 |
| InChI Key | OCZCXJFDMAWAIM-FXAWDEMLSA-N |
| MDL Number | MFCD29472262 |
| Molecular Formula | C24H31F2N5O2 |
| Molecular Weight | 459.532 |
| SMILES | O1C[C@H](C(C)C)N(C2C=CN=C(N[C@H](C3=CC=C(CN4CCC(F)(F)CC4)C=C3)C)N=2)C1=O |
| Synonyms | Mutant IDH1-IN-2,
1429176-69-1,
CHEMBL3677053,
SCHEMBL14831158,
AG-881,Mutant IDH1-IN-2,
BDBM146172,
2-Oxazolidinone, 3-[2-[[(1S)-1-[4-[(4,4-difluoro-1-piperidinyl)methyl]phenyl]ethyl]amino]-4-pyrimidinyl]-4-(1-methylethyl)-, (4S)-,
EX-A1605,
AKOS030524644,
ZINC206882974,
CS-5119,
HY-18717,
US8957068, 224,
(S)-3-(2-(((S)-1-(4-((4,4-difluoropiperidin-1-yl)methyl)phenyl)ethyl)amino)pyrimidin-4-yl)-4-isopropyloxazolidin-2-one,
|
| Complexity | 649 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 459.245g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 459.542g/mol |
| Monoisotopic Mass | 459.245g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 70.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number