| CAS Number | 1805787-93-2 |
| Catalog Number | AG00ABO4 |
| Chemical Name | JAK3-IN-1 |
| IUPAC Name | N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide |
| InChI | InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32) |
| InChI Key | UGXCBYVBIJACEK-UHFFFAOYSA-N |
| MDL Number | MFCD29472284 |
| Molecular Formula | C26H30ClN7O2 |
| Molecular Weight | 508.0151 |
| SMILES | ClC=1C(=NC(=NC1)NC1=C(C=C(C=C1)N1CCN(CC1)C)OC)NCC=1C=C(C=CC1)NC(C=C)=O |
| Synonyms | JAK3-IN-1,
1805787-93-2,
CHEMBL3601223,
SCHEMBL17202389,
BDBM50109532,
AKOS030526671,
ZINC263621089,
CS-5283,
HY-19544,
N-(3-(2-(2-Methoxy-4-(4-methyl-1-piperazinyl)phenylamino)-5-chloro-4-pyrimidinylaminomethyl)phenyl)acrylamide,
N-(3-{[(5-Chloro-2-{[2-Methoxy-4-(4-Methylpiperazin-1-Yl)phenyl]amino}pyrimidin-4-Yl)amino]methyl}phenyl)prop-2-Enamide,
|
| Complexity | 708 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 507.215g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 508.023g/mol |
| Monoisotopic Mass | 507.215g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 94.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number