OLW

3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile

Created:	2014-10-21
Last modified:	2021-03-01

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3 entries where OLW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	17

2D diagram of OLW

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Chemical Component Summary
Name	3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile
Synonyms	2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine
Systematic Name (OpenEye OEToolkits)	3-[[2-(2-imidazol-1-ylpyrimidin-4-yl)ethylamino]methyl]benzenecarbonitrile
Formula	C₁₇ H₁₆ N₆
Molecular Weight	304.349
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3
SMILES	CACTVS	3.385	N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3
Canonical SMILES	CACTVS	3.385	N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3
InChI	InChI	1.03	InChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2
InChIKey	InChI	1.03	ODSRQJVZWSSZFG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118656539
ChEMBL	CHEMBL3547101

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