75R

1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine

Created:	2016-09-02
Last modified:	2017-09-13

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1 entries where 75R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	18

2D diagram of 75R

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Chemical Component Summary
Name	1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
Systematic Name (OpenEye OEToolkits)	1-[4-[3,5-bis(chloranyl)-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl]pyridin-2-yl]piperazine
Formula	C₂₃ H₂₄ Cl₂ N₄ O
Molecular Weight	443.369
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCNC1)c2cc(ccn2)c3cc(Cl)c(c(c3)Cl)OCc4c(C)ccnc4C
SMILES	CACTVS	3.385	Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
SMILES	OpenEye OEToolkits	2.0.5	Cc1ccnc(c1COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)C
Canonical SMILES	CACTVS	3.385	Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
Canonical SMILES	OpenEye OEToolkits	2.0.5	Cc1ccnc(c1COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)C
InChI	InChI	1.03	InChI=1S/C23H24Cl2N4O/c1-15-3-5-27-16(2)19(15)14-30-23-20(24)11-18(12-21(23)25)17-4-6-28-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3
InChIKey	InChI	1.03	UBIXTVHUCALUIC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4081852
PubChem	129900137
ChEMBL	CHEMBL4081852

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.