| CAS Number | 1802251-00-8 |
| Catalog Number | AG01EO3Q(AGN-PC-3H4I67) |
| Chemical Name | GSK1379725A |
| IUPAC Name | methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate |
| InChI | InChI=1S/C23H23FN6O3/c1-33-21(31)15-3-2-4-18(13-15)27-23(32)28-19-10-12-30(14-19)20-9-11-25-22(29-20)26-17-7-5-16(24)6-8-17/h2-9,11,13,19H,10,12,14H2,1H3,(H,25,26,29)(H2,27,28,32) |
| InChI Key | LLVPDBRSUHNJQQ-UHFFFAOYSA-N |
| MDL Number | MFCD31692385 |
| Molecular Formula | C23H23FN6O3 |
| Molecular Weight | 450.4655 |
| SMILES | O=C(OC)C1=CC=CC(NC(NC2CN(C3=NC(NC4=CC=C(F)C=C4)=NC=C3)CC2)=O)=C1 |
| Synonyms | TCMDC-133606,
GSK1379725A,
CHEMBL586426,
1802251-00-8,
BDBM50157526,
HY-112398,
CS-0045417,
|
| Complexity | 662 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 450.182g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 450.474g/mol |
| Monoisotopic Mass | 450.182g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number