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1797983-09-5 | Ethyl N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-β-alaninate hydrochloride
CAS No: 1797983-09-5 Catalog No: AG003AR5 MDL No:
Product Description
Catalog Number:
AG003AR5
Chemical Name:
Ethyl N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-β-alaninate hydrochloride
CAS Number:
1797983-09-5
Molecular Formula:
C24H28ClN5O2
Molecular Weight:
453.9644
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
SMILES:
CCOC(=O)CCNc1cc(nc(n1)c1ccccn1)N1CCc2c(CC1)cccc2.Cl
Properties
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
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