| CAS Number | 2079886-19-2 |
| Catalog Number | AG01ENWL(AGN-PC-3H4643) |
| Chemical Name | GSK4028 |
| IUPAC Name | 4-bromo-2-methyl-5-[[(3S,5S)-1-methyl-5-phenylpiperidin-3-yl]amino]pyridazin-3-one |
| InChI | InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m1/s1 |
| InChI Key | VZAFGXCWAWRULT-KGLIPLIRSA-N |
| MDL Number | MFCD31746886 |
| Molecular Formula | C17H21BrN4O |
| Molecular Weight | 377.2788 |
| SMILES | N1(C)C(=O)C(Br)=C(N[C@@H]2CN(C)C[C@H](C3C=CC=CC=3)C2)C=N1 |
| Synonyms | 4-bromo-2-methyl-5-((1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one,
GSK4027,
GSK4028,
GSK4028,
2079886-19-2,
GSK4027,
CHEMBL4096641,
2079896-25-4,
GSK-4028,
HY-101027A,
CS-0058953,
J3.613.275B,
|
| Complexity | 513 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 376.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 377.286g/mol |
| Monoisotopic Mass | 376.09g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 47.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number