| CAS Number | 1443235-95-7 |
| Catalog Number | AG01FTS8(AGN-PC-3H60DF) |
| Chemical Name | JAK3-IN-6 |
| IUPAC Name | ethyl 4-[3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate |
| InChI | InChI=1S/C19H18N4O3/c1-4-26-19(25)14-9-20-17-15(14)16(21-10-22-17)12-6-5-7-13(8-12)23-18(24)11(2)3/h5-10H,2,4H2,1,3H3,(H,23,24)(H,20,21,22) |
| InChI Key | NJPHKVOXHRAPGJ-UHFFFAOYSA-N |
| MDL Number | MFCD31692331 |
| Molecular Formula | C19H18N4O3 |
| Molecular Weight | 350.3712 |
| SMILES | C(C(=C)C)(=O)NC=1C=C(C=CC1)C=1C2=C(N=CN1)NC=C2C(=O)OCC |
| Synonyms | JAK3-IN-6,
1443235-95-7,
BDBM153160,
JAK3-IN-2,
CHEMBL3650985,
SCHEMBL15032624,
NJPHKVOXHRAPGJ-UHFFFAOYSA-N,
BDBM153159,
BCP30249,
EX-A3003,
HY-101976,
CS-0022365,
US8993756, 4-1,
US8993756, 4-2,
ethyl 4-{3-[(2-methylacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate,
|
| Complexity | 553 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 350.13789g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 350.4g/mol |
| Monoisotopic Mass | 350.13789g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 97Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number