compound 42 [PMID: 22545772]   Click here for help

GtoPdb Ligand ID: 5735

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 117.09
Molecular weight 420.2
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#Cc1cnccc1COc1cnc(nc1)N1CCN(CC1C)c1noc(n1)C(C)C
Isomeric SMILES N#Cc1cnccc1COc1cnc(nc1)N1CCN(C[C@@H]1C)c1noc(n1)C(C)C
InChI InChI=1S/C21H24N8O2/c1-14(2)19-26-21(27-31-19)28-6-7-29(15(3)12-28)20-24-10-18(11-25-20)30-13-16-4-5-23-9-17(16)8-22/h4-5,9-11,14-15H,6-7,12-13H2,1-3H3/t15-/m0/s1
InChI Key UNGZTVLHLKAKQE-HNNXBMFYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[({2-[(2S)-2-methyl-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]pyridine-3-carbonitrile
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 42 [PMID: 22545772]
Other databases
GtoPdb PubChem SID 178102361
PubChem CID 60168163
Search Google for chemical match using the InChIKey UNGZTVLHLKAKQE-HNNXBMFYSA-N
Search Google for chemicals with the same backbone UNGZTVLHLKAKQE
UniChem Compound Search for chemical match using the InChIKey UNGZTVLHLKAKQE-HNNXBMFYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UNGZTVLHLKAKQE-HNNXBMFYSA-N