563

N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide

Created:	2015-08-20
Last modified:	2015-09-02

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1 entries where 563 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	17

2D diagram of 563

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Chemical Component Summary
Name	N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)	N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
Formula	C₂₂ H₂₆ N₈ O₂
Molecular Weight	434.494
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(cc(Nc1cc(nn1)C)nc(n2)Oc3ccc(cc3)NC(=O)\C=C)N4CCN(CC4)C
SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4ccc(NC(=O)C=C)cc4)n2
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4ccc(NC(=O)C=C)cc4)n2
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C
InChI	InChI	1.03	InChI=1S/C22H26N8O2/c1-4-21(31)23-16-5-7-17(8-6-16)32-22-25-18(24-19-13-15(2)27-28-19)14-20(26-22)30-11-9-29(3)10-12-30/h4-8,13-14H,1,9-12H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
InChIKey	InChI	1.03	YXACXIGVXNTPOC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	68342470
ChEMBL	CHEMBL3604922

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.