| CAS Number | 1797983-09-5 |
| Catalog Number | AG003AR5(AGN-PC-0JJS81) |
| Chemical Name | Ethyl N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-β-alaninate hydrochloride |
| IUPAC Name | ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate;hydrochloride |
| InChI | InChI=1S/C24H27N5O2.ClH/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29;/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28);1H |
| InChI Key | TYXWLTBYINKVNT-UHFFFAOYSA-N |
| MDL Number | MFCD26142638 |
| Molecular Formula | C24H28ClN5O2 |
| Molecular Weight | 453.9644 |
| SMILES | Cl.N1=C(C=CC=C1)C1=NC(=CC(=N1)NCCC(=O)OCC)N1CCC2=C(CC1)C=CC=C2 |
| Synonyms | GSK J4 HCl,
GSK-J4 hydrochloride,
GSK-J4 HCl,
1797983-09-5,
C24H27N5O2.ClH,
EX-A809,
1373423-53-0(free base),
2443AH,
s7070,
AK685771,
SW219541-1,
Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate monohydrochloride,
Ethyl N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alaninate hydrochloride,
A4190,
1373423-53-0,
|
| Complexity | 546 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 453.193g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 453.971g/mol |
| Monoisotopic Mass | 453.193g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 80.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number