W82

6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine

Created:	2017-09-05
Last modified:	2018-07-11

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2 entries where W82 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	18

2D diagram of W82

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Chemical Component Summary
Name	6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-[2-[3-fluoranyl-5-[3-(methylaminomethyl)phenyl]phenyl]ethyl]-4-methyl-pyridin-2-amine
Formula	C₂₂ H₂₄ F N₃
Molecular Weight	349.444
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3cc(ccc3)CNC)N
SMILES	CACTVS	3.385	CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)CNC
Canonical SMILES	CACTVS	3.385	CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)CNC
InChI	InChI	1.03	InChI=1S/C22H24FN3/c1-15-8-21(26-22(24)9-15)7-6-16-10-19(13-20(23)12-16)18-5-3-4-17(11-18)14-25-2/h3-5,8-13,25H,6-7,14H2,1-2H3,(H2,24,26)
InChIKey	InChI	1.03	GVTRYBJMAVPTHT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4062639
PubChem	134686798
ChEMBL	CHEMBL4062639

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