3FE

3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

Created:	2014-08-07
Last modified:	2015-03-18

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2 entries where 3FE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	16

2D diagram of 3FE

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Chemical Component Summary
Name	3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
Systematic Name (OpenEye OEToolkits)	3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzenecarbonitrile
Formula	C₁₇ H₁₅ N₅ O
Molecular Weight	305.334
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4
SMILES	CACTVS	3.385	N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N
Canonical SMILES	CACTVS	3.385	N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N
InChI	InChI	1.03	InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
InChIKey	InChI	1.03	BHTWDJBVZQBRKP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3393348
PubChem	72706840
ChEMBL	CHEMBL3393348

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.