FITM   Click here for help

GtoPdb Ligand ID: 8767

Synonyms: compound 5 [1]
PDB Ligand
Compound class: Synthetic organic
Comment: This is the unlabeled version of [18F]FITM.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 99.25
Molecular weight 371.12
XLogP 3.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(Nc1ncnc(c1)c1csc(n1)N(C(=O)c1ccc(cc1)F)C)C
Isomeric SMILES CC(Nc1ncnc(c1)c1csc(n1)N(C(=O)c1ccc(cc1)F)C)C
InChI InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)
InChI Key WIVGIKIKQHUFOD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
Synonyms Click here for help
compound 5 [1]
Database Links Click here for help
Specialist databases
GPCRdb Ligand FITM
Other databases
ChEMBL Ligand CHEMBL566581
GtoPdb PubChem SID 252827425
PubChem CID 16660135
RCSB PDB Ligand FM9
Search Google for chemical match using the InChIKey WIVGIKIKQHUFOD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WIVGIKIKQHUFOD
UniChem Compound Search for chemical match using the InChIKey WIVGIKIKQHUFOD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WIVGIKIKQHUFOD-UHFFFAOYSA-N

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Tocris
FITM (links to external site)
Cat. No. 6859