4KT

4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile

Created:	2015-07-23
Last modified:	2016-07-27

Find Related PDB Entry
1 entries where 4KT is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	18

2D diagram of 4KT

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)	4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
Formula	C₂₄ H₂₄ N₄ O₃
Molecular Weight	416.472
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
Canonical SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N
InChI	InChI	1.03	InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)
InChIKey	InChI	1.03	JKDVQSBZXOTCNO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2312148
PubChem	71540729
ChEMBL	CHEMBL2312148

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.