4E8

3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine

Created:	2014-10-21
Last modified:	2020-06-05

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2 entries where 4E8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	17

2D diagram of 4E8

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Chemical Component Summary
Name	3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
Synonyms	N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3-fluorophenyl)propan-1-amine
Systematic Name (OpenEye OEToolkits)	3-(3-fluorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine
Formula	C₁₈ H₂₀ F N₅
Molecular Weight	325.383
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3
SMILES	CACTVS	3.385	Fc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)F)CCCNCCc2ccnc(n2)n3ccnc3
Canonical SMILES	CACTVS	3.385	Fc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)F)CCCNCCc2ccnc(n2)n3ccnc3
InChI	InChI	1.03	InChI=1S/C18H20FN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2
InChIKey	InChI	1.03	GTABKUMYLUXCIH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118656529
ChEMBL	CHEMBL3547107

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