| CAS Number | 2079896-25-4 |
| Catalog Number | AG01ENX7(AGN-PC-3H464G) |
| Chemical Name | GSK 4027 |
| IUPAC Name | 4-bromo-2-methyl-5-[[(3R,5R)-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+/m0/s1 |
| InChI Key | VZAFGXCWAWRULT-UONOGXRCSA-N |
| MDL Number | MFCD31692324 |
| Molecular Formula | C17H21BrN4O |
| Molecular Weight | 377.2788 |
| SMILES | CN1C[C@@H](C2=CC=CC=C2)C[C@@H](NC(C=NN3C)=C(Br)C3=O)C1 |
| Synonyms | 4-bromo-2-methyl-5-((1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one,
GSK4027,
GSK4028,
GSK 4027,
4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one,
GSK4027,
2079896-25-4,
CHEMBL4069412,
GSK-4027,
MFCD31692324,
HY-101027,
CS-0020734,
J3.613.274D,
4-Bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one,
9ST,
|
| 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