YN4

ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL)

Created:	2016-04-06
Last modified:	2017-02-15

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	17

2D diagram of YN4

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Chemical Component Summary
Name	ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL)
Systematic Name (OpenEye OEToolkits)	ethyl 4-(2-cyanoethylsulfanyl)-6-[(6-piperazin-1-ylpyridin-3-yl)methoxy]quinoline-3-carboxylate
Formula	C₂₅ H₂₇ N₅ O₃ S
Molecular Weight	477.579
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCOC(=O)c1cnc2ccc(OCc3ccc(nc3)N4CCNCC4)cc2c1SCCC#N
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OCc3ccc(nc3)N4CCNCC4
Canonical SMILES	CACTVS	3.385	CCOC(=O)c1cnc2ccc(OCc3ccc(nc3)N4CCNCC4)cc2c1SCCC#N
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OCc3ccc(nc3)N4CCNCC4
InChI	InChI	1.03	InChI=1S/C25H27N5O3S/c1-2-32-25(31)21-16-28-22-6-5-19(14-20(22)24(21)34-13-3-8-26)33-17-18-4-7-23(29-15-18)30-11-9-27-10-12-30/h4-7,14-16,27H,2-3,9-13,17H2,1H3
InChIKey	InChI	1.03	BOXNSEIJTUHQDY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4172252
PubChem	124081736
ChEMBL	CHEMBL4172252

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