LIE

2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE

Created:	2006-05-10
Last modified:	2011-06-04

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1 entries where LIE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	22

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Chemical Component Summary
Name	2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE
Systematic Name (OpenEye OEToolkits)	2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-propan-2-yl-purin-8-amine
Formula	C₂₀ H₁₆ F₃ N₅ O
Molecular Weight	399.369
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4cccc(F)c4Oc1ncc2nc(n(c2n1)C(C)C)Nc3ccccc3F
SMILES	CACTVS	3.341	CC(C)n1c(Nc2ccccc2F)nc3cnc(Oc4c(F)cccc4F)nc13
SMILES	OpenEye OEToolkits	1.5.0	CC(C)n1c2c(cnc(n2)Oc3c(cccc3F)F)nc1Nc4ccccc4F
Canonical SMILES	CACTVS	3.341	CC(C)n1c(Nc2ccccc2F)nc3cnc(Oc4c(F)cccc4F)nc13
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)n1c2c(cnc(n2)Oc3c(cccc3F)F)nc1Nc4ccccc4F
InChI	InChI	1.03	InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)
InChIKey	InChI	1.03	OGWSGDLIXOEZJG-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08097
Name	2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE
Groups	experimental
Synonyms	2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Mitogen-activated protein kinase 14	MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRV...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682