triazine compound PC7   Click here for help

GtoPdb Ligand ID: 6431

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 140.05
Molecular weight 441.19
XLogP 3.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)Cn1c(NCCNC(=N)N)nc(=O)n(c1=O)Cc1ccc(cc1)F
Isomeric SMILES COc1ccc(cc1)Cn1c(NCCNC(=N)N)nc(=O)n(c1=O)Cc1ccc(cc1)F
InChI InChI=1S/C21H24FN7O3/c1-32-17-8-4-15(5-9-17)12-28-19(26-11-10-25-18(23)24)27-20(30)29(21(28)31)13-14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H4,23,24,25)(H,26,27,30)
InChI Key INQAREWWDULMAD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
Database Links Click here for help
Specialist databases
GPCRdb Ligand triazine compound PC7
Other databases
ChEMBL Ligand CHEMBL550577
GtoPdb PubChem SID 178103047
PubChem CID 11950660
Search Google for chemical match using the InChIKey INQAREWWDULMAD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone INQAREWWDULMAD
UniChem Compound Search for chemical match using the InChIKey INQAREWWDULMAD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey INQAREWWDULMAD-UHFFFAOYSA-N