WXQ

N-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide

Created:	2023-05-22
Last modified:	2024-02-14

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1 entries where WXQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	22

2D diagram of WXQ

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Chemical Component Summary
Name	N-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[4-azanyl-5-(4-methoxyphenyl)-7-methyl-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
Formula	C₂₃ H₂₁ N₅ O₂
Molecular Weight	399.445
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=CC(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(OC)cc1
SMILES	CACTVS	3.385	COc1ccc(cc1)c2c(n(C)c3ncnc(N)c23)c4ccc(NC(=O)C=C)cc4
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(c2c1ncnc2N)c3ccc(cc3)OC)c4ccc(cc4)NC(=O)C=C
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)c2c(n(C)c3ncnc(N)c23)c4ccc(NC(=O)C=C)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(c2c1ncnc2N)c3ccc(cc3)OC)c4ccc(cc4)NC(=O)C=C
InChI	InChI	1.06	InChI=1S/C23H21N5O2/c1-4-18(29)27-16-9-5-15(6-10-16)21-19(14-7-11-17(30-3)12-8-14)20-22(24)25-13-26-23(20)28(21)2/h4-13H,1H2,2-3H3,(H,27,29)(H2,24,25,26)
InChIKey	InChI	1.06	PVEZIQYTTJVILM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155309053

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.