7IG

5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE

Created:	2006-02-27
Last modified:	2011-06-04

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2 entries where 7IG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	19

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Chemical Component Summary
Name	5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE
Systematic Name (OpenEye OEToolkits)	5-[4-[(3,5-difluorophenyl)methylamino]phenyl]-6-ethyl-pyrimidine-2,4-diamine
Formula	C₁₉ H₁₉ F₂ N₅
Molecular Weight	355.384
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cc(cc(F)c1)CNc3ccc(c2c(nc(nc2CC)N)N)cc3
SMILES	CACTVS	3.341	CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2
SMILES	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(cc(c3)F)F
Canonical SMILES	CACTVS	3.341	CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(cc(c3)F)F
InChI	InChI	1.03	InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
InChIKey	InChI	1.03	SRRWXMSVQYQCRX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07244
Name	5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE
Groups	experimental
Synonyms	5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase 3	MGNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAP...	unknown
Renin	MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERG...	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