| CAS Number | 1374639-79-8 |
| Catalog Number | AG009CCN(AGN-PC-0WNWDM) |
| Chemical Name | LEE011 (succinate hydrate) |
| IUPAC Name | butanedioic acid;7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide;hydrate |
| InChI | InChI=1S/C23H30N8O.C4H6O4.H2O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30;5-3(6)1-2-4(7)8;/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);1-2H2,(H,5,6)(H,7,8);1H2 |
| InChI Key | PZJOFPMHNJJJSC-UHFFFAOYSA-N |
| MDL Number | MFCD28167746 |
| Molecular Formula | C28H40N8O5 |
| Molecular Weight | 568.6678 |
| SMILES | C.C1CN(C2C=NC(NC3N=C4N(C5CCCC5)C(C(N(C)C)=O)=CC4=CN=3)=CC=2)CCN1.OC(=O)CCC(=O)O |
| Synonyms | LEE011 succinate hydrate,
1374639-79-8,
AKOS030526461,
|
| Complexity | 728 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 570.291g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 570.651g/mol |
| Monoisotopic Mass | 570.291g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 167A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number