9K7

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

Created:	2017-05-17
Last modified:	2017-08-23

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1 entries where 9K7 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 9K7

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Chemical Component Summary
Name	2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-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-chloranyl-~{N}-methyl-ethanamide
Formula	C₂₇ H₂₃ Cl N₄ O₅
Molecular Weight	518.948
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Cl)C(N(C)c3c4ccc(C#N)cc4c(C)c(Oc1c(cccc1)OCCN2C(NC(C=C2)=O)=O)c3)=O
SMILES	CACTVS	3.385	CN(C(=O)CCl)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)CCl)C#N
Canonical SMILES	CACTVS	3.385	CN(C(=O)CCl)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)CCl)C#N
InChI	InChI	1.03	InChI=1S/C27H23ClN4O5/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	MXVYCFLMSJUAJE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	129626292

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