2RQ

4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine

Created:	2014-01-13
Last modified:	2014-03-05

Find Related PDB Entry
1 entries where 2RQ is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	23

2D diagram of 2RQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine
Systematic Name (OpenEye OEToolkits)	4-[5-(4-fluorophenyl)-3-piperidin-4-yl-imidazol-4-yl]-2-(2-methoxyphenoxy)pyrimidine
Formula	C₂₅ H₂₄ F N₅ O₂
Molecular Weight	445.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc5ccc(c1ncn(c1c3nc(Oc2ccccc2OC)ncc3)C4CCNCC4)cc5
SMILES	CACTVS	3.385	COc1ccccc1Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5
SMILES	OpenEye OEToolkits	1.7.6	COc1ccccc1Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
Canonical SMILES	CACTVS	3.385	COc1ccccc1Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ccccc1Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
InChI	InChI	1.03	InChI=1S/C25H24FN5O2/c1-32-21-4-2-3-5-22(21)33-25-28-15-12-20(30-25)24-23(17-6-8-18(26)9-7-17)29-16-31(24)19-10-13-27-14-11-19/h2-9,12,15-16,19,27H,10-11,13-14H2,1H3
InChIKey	InChI	1.03	RGWJYCCSHANDCO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL417804
PubChem	15872406
ChEMBL	CHEMBL417804

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.