| CAS Number | 1429180-08-4 |
| Catalog Number | AG009CDM |
| Chemical Name | Mutant IDH1 inhibitor |
| IUPAC Name | (4S)-3-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one |
| InChI | InChI=1S/C25H34N6O3/c1-17(2)22-16-34-25(33)31(22)23-9-10-26-24(28-23)27-18(3)21-7-5-20(6-8-21)15-29-11-13-30(14-12-29)19(4)32/h5-10,17-18,22H,11-16H2,1-4H3,(H,26,27,28)/t18-,22+/m0/s1 |
| InChI Key | BEWLUEOYYPKPQL-PGRDOPGGSA-N |
| MDL Number | MFCD28167739 |
| Molecular Formula | C25H34N6O3 |
| Molecular Weight | 466.5759 |
| SMILES | N1C=CC(N2C(=O)OC[C@@H]2C(C)C)=NC=1N[C@@H](C)C1C=CC(CN2CCN(C(C)=O)CC2)=CC=1 |
| Synonyms | Mutant IDH1 inhibitor,
1429180-08-4,
CHEMBL3682093,
SCHEMBL14831541,
BDBM146427,
BCP16459,
AKOS030526517,
ZINC205161495,
CS-2102,
NCGC00378582-01,
HY-13972,
US8957068, 556,
|
| Complexity | 690 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 466.269g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 466.586g/mol |
| Monoisotopic Mass | 466.269g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 90.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number