compound 22 [PMID: 19289283]   Click here for help

GtoPdb Ligand ID: 6349

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 3
Rotatable bonds 8
Topological polar surface area 92.19
Molecular weight 365.19
XLogP 1.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCOCCNc1ncc2c(c1)c(ncn2)NC1Cc2c(C1)cccc2
Isomeric SMILES OCCOCCNc1ncc2c(c1)c(ncn2)NC1Cc2c(C1)cccc2
InChI InChI=1S/C20H23N5O2/c26-6-8-27-7-5-21-19-11-17-18(12-22-19)23-13-24-20(17)25-16-9-14-3-1-2-4-15(14)10-16/h1-4,11-13,16,26H,5-10H2,(H,21,22)(H,23,24,25)
InChI Key QFBGUCZGHVJUGC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-[[4-(2,3-dihydro-1H-inden-2-ylamino)pyrido[4,5-e]pyrimidin-6-yl]amino]ethoxy]ethanol
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 22 [PMID: 19289283]
Other databases
ChEMBL Ligand CHEMBL469382
GtoPdb PubChem SID 178102967
PubChem CID 11772954
Search Google for chemical match using the InChIKey QFBGUCZGHVJUGC-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey QFBGUCZGHVJUGC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QFBGUCZGHVJUGC-UHFFFAOYSA-N