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Home > Pyridines > 1373422-53-7
1373422-53-7 | N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-β-alanine
CAS No: 1373422-53-7 Catalog No: AG003AG4 MDL No:MFCD22683851
Product Description
Catalog Number:
AG003AG4
Chemical Name:
N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-β-alanine
CAS Number:
1373422-53-7
Molecular Formula:
C22H23N5O2
Molecular Weight:
389.4503
MDL Number:
MFCD22683851
IUPAC Name:
3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
InChI:
InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
InChI Key:
AVZCPICCWKMZDT-UHFFFAOYSA-N
SMILES:
OC(=O)CCNc1cc(nc(n1)c1ccccn1)N1CCc2c(CC1)cccc2
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
389.185g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
389.459g/mol
Monoisotopic Mass:
389.185g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
91.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| Design and discovery of new pyrimidine coupled nitrogen aromatic rings as chelating groups of JMJD3 inhibitors. | Bioorganic & medicinal chemistry letters 20160201 |
| Inhibition of demethylases by GSK-J1/J4. | Nature 20141002 |
| A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response. | Nature 20120816 |
| Small-molecule-based inhibition of histone demethylation in cells assessed by quantitative mass spectrometry. | Journal of proteome research 20100806 |
| A miniaturized screen for inhibitors of Jumonji histone demethylases. | Molecular bioSystems 20100201 |
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