compound 20f [PMID: 21536438]   Click here for help

GtoPdb Ligand ID: 5750

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 86.67
Molecular weight 426.23
XLogP 4.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1C2CCC1CC(C2)Oc1ncnc(c1C)Oc1cccnc1C)OC(C)(C)C
Isomeric SMILES O=C(N1[C@H]2CC[C@H]1CC(C2)Oc1ncnc(c1C)Oc1cccnc1C)OC(C)(C)C
InChI InChI=1S/C23H30N4O4/c1-14-20(25-13-26-21(14)30-19-7-6-10-24-15(19)2)29-18-11-16-8-9-17(12-18)27(16)22(28)31-23(3,4)5/h6-7,10,13,16-18H,8-9,11-12H2,1-5H3/t16-,17-/m0/s1
InChI Key YKEGUYTXACKXKS-IRXDYDNUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
tert-butyl (1S,5S)-3-({5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}oxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 20f [PMID: 21536438]
Other databases
GtoPdb PubChem SID 178102376
PubChem CID 54585570
Search Google for chemical match using the InChIKey YKEGUYTXACKXKS-IRXDYDNUSA-N
Search Google for chemicals with the same backbone YKEGUYTXACKXKS
UniChem Compound Search for chemical match using the InChIKey YKEGUYTXACKXKS-IRXDYDNUSA-N
UniChem Connectivity Search for chemical match using the InChIKey YKEGUYTXACKXKS-IRXDYDNUSA-N