9JP

N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide

Created:	2017-05-16
Last modified:	2017-08-23

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2 entries where 9JP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	17

2D diagram of 9JP

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Chemical Component Summary
Name	N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-6-cyano-4-methyl-naphthalen-1-yl]-2-fluoranyl-~{N}-methyl-ethanamide
Formula	C₂₇ H₂₃ F N₄ O₅
Molecular Weight	502.494
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(ccc1)OCCN2C=CC(=O)NC2=O)Oc3cc(c4c(c3C)cc(cc4)C#N)N(C(=O)CF)C
SMILES	CACTVS	3.385	CN(C(=O)CF)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CF)C#N
Canonical SMILES	CACTVS	3.385	CN(C(=O)CF)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CF)C#N
InChI	InChI	1.03	InChI=1S/C27H23FN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35)
InChIKey	InChI	1.03	FGIZVIJZVLIADM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	129626289

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.