0UN

N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide

Created:	2009-08-06
Last modified:	2024-09-27

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2 entries where 0UN is found as a standalone ligand1 entries where 0UN is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	18

2D diagram of 0UN

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Chemical Component Summary
Name	N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Systematic Name (OpenEye OEToolkits)	N-[3-[5-chloro-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
Formula	C₂₅ H₂₇ Cl N₆ O₃
Molecular Weight	494.973
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(\C=C)Nc4cccc(Oc1nc(ncc1Cl)Nc2ccc(cc2OC)N3CCN(C)CC3)c4
SMILES	CACTVS	3.352	COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
SMILES	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc(c4)NC(=O)C=C)Cl
Canonical SMILES	CACTVS	3.352	COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
Canonical SMILES	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc(c4)NC(=O)C=C)Cl
InChI	InChI	1.03	InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
InChIKey	InChI	1.03	ITTRLTNMFYIYPA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1229592
PubChem	44607530
ChEMBL	CHEMBL1229592
ChEBI	CHEBI:61400

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.