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Summary Geometry Related PDB entries

TFD

Summary

Name:	N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
Formula:	C18 H16 Cl F3 N6
Formal charge:	0
Formula weight:	408.808 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
OpenEye OEToolkits	1.7.6	N'-(5-chloranyl-6-methyl-2-pyridin-2-yl-pyrimidin-4-yl)-N-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nc(ccc1)NCCNc2nc(nc(c2Cl)C)c3ncccc3
InChI	InChI	1.03	InChI=1S/C18H16ClF3N6/c1-11-15(19)17(28-16(26-11)12-5-2-3-8-23-12)25-10-9-24-14-7-4-6-13(27-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28)
InChIKey	InChI	1.03	BDLJLGRTYOMPEG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1nc(nc(NCCNc2cccc(n2)C(F)(F)F)c1Cl)c3ccccn3
SMILES	CACTVS	3.370	Cc1nc(nc(NCCNc2cccc(n2)C(F)(F)F)c1Cl)c3ccccn3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(nc(n1)c2ccccn2)NCCNc3cccc(n3)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(nc(n1)c2ccccn2)NCCNc3cccc(n3)C(F)(F)F)Cl

224931

건을2024-09-11부터공개중

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