PKX

4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide

Created:	2022-05-27
Last modified:	2025-04-30

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2 entries where PKX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	76
Chiral Atom Count	0
Bond Count	80
Aromatic Bond Count	23

2D diagram of PKX

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Chemical Component Summary
Name	4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide
Systematic Name (OpenEye OEToolkits)	4-[[4-[[4-(4-cyano-2,6-dimethyl-phenoxy)-6,7-dimethoxy-quinazolin-2-yl]amino]piperidin-1-yl]methyl]benzamide
Formula	C₃₂ H₃₄ N₆ O₄
Molecular Weight	566.65
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(C#N)cc(C)c1Oc1nc(nc2cc(OC)c(OC)cc21)NC1CCN(Cc2ccc(cc2)C(N)=O)CC1
SMILES	CACTVS	3.385	COc1cc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)nc(Oc5c(C)cc(cc5C)C#N)c2cc1OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2c3cc(c(cc3nc(n2)NC4CCN(CC4)Cc5ccc(cc5)C(=O)N)OC)OC)C)C#N
Canonical SMILES	CACTVS	3.385	COc1cc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)nc(Oc5c(C)cc(cc5C)C#N)c2cc1OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2c3cc(c(cc3nc(n2)NC4CCN(CC4)Cc5ccc(cc5)C(=O)N)OC)OC)C)C#N
InChI	InChI	1.03	InChI=1S/C32H34N6O4/c1-19-13-22(17-33)14-20(2)29(19)42-31-25-15-27(40-3)28(41-4)16-26(25)36-32(37-31)35-24-9-11-38(12-10-24)18-21-5-7-23(8-6-21)30(34)39/h5-8,13-16,24H,9-12,18H2,1-4H3,(H2,34,39)(H,35,36,37)
InChIKey	InChI	1.03	AYMBEDDCWNANIW-UHFFFAOYSA-N

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.