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1137475-91-2 | 3-Pyridinecarboxylic acid, 6-[(5-cyano-2-pyrazinyl)amino]-4-[(4-piperidinylmethyl)amino]-, methyl ester
CAS No: 1137475-91-2 Catalog No: AG0009JN MDL No:
Product Description
Catalog Number:
AG0009JN
Chemical Name:
3-Pyridinecarboxylic acid, 6-[(5-cyano-2-pyrazinyl)amino]-4-[(4-piperidinylmethyl)amino]-, methyl ester
CAS Number:
1137475-91-2
Molecular Formula:
C18H21N7O2
Molecular Weight:
367.4050
IUPAC Name:
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate
InChI:
InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
InChI Key:
VECLGHRVJLUYFO-UHFFFAOYSA-N
SMILES:
COC(=O)c1cnc(cc1NCC1CCNCC1)Nc1cnc(cn1)C#N
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
367.176g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
367.413g/mol
Monoisotopic Mass:
367.176g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Discovery of 3-alkoxyamino-5-(pyridin-2-ylamino)pyrazine-2-carbonitriles as selective, orally bioavailable CHK1 inhibitors. | Journal of medicinal chemistry 20121126 |
| Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing. | Journal of medicinal chemistry 20111222 |
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