K7F

4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide

Created:	2020-12-02
Last modified:	2021-03-31

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1 entries where K7F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	0
Bond Count	75
Aromatic Bond Count	24

2D diagram of K7F

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Chemical Component Summary
Name	4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide
Systematic Name (OpenEye OEToolkits)	4-[[4-[[4-(4-cyano-2,6-dimethyl-phenoxy)-5-pyridin-4-yl-pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
Formula	C₃₁ H₃₁ N₇ O₂
Molecular Weight	533.624
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)c1ccc(cc1)CN2CCC(CC2)Nc5nc(Oc3c(cc(cc3C)C#N)C)c(c4ccncc4)cn5
SMILES	CACTVS	3.385	Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#N
Canonical SMILES	CACTVS	3.385	Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#N
InChI	InChI	1.03	InChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37)
InChIKey	InChI	1.03	VMVRZYRSNHFXGE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	153078776

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.