purmorphamine   Click here for help

GtoPdb Ligand ID: 10356

Compound class: Synthetic organic
Comment: Smo receptor agonist
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 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 77.33
Molecular weight 520.26
XLogP 7.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C1CCC(CC1)n1cnc2c1nc(nc2Nc1ccc(cc1)N1CCOCC1)Oc1cccc2c1cccc2
Isomeric SMILES C1CCC(CC1)n1cnc2c1nc(nc2Nc1ccc(cc1)N1CCOCC1)Oc1cccc2c1cccc2
InChI InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)
InChI Key FYBHCRQFSFYWPY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-naphthalen-1-yloxypurin-6-amine
Database Links Click here for help
Specialist databases
GPCRdb Ligand purmorphamine
Other databases
CAS Registry No. 483367-10-8
ChEMBL Ligand CHEMBL1221984
GtoPdb PubChem SID 384403637
PubChem CID 5284329
Search Google for chemical match using the InChIKey FYBHCRQFSFYWPY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FYBHCRQFSFYWPY
UniChem Compound Search for chemical match using the InChIKey FYBHCRQFSFYWPY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FYBHCRQFSFYWPY-UHFFFAOYSA-N

Product suppliers

View disclaimer

Tocris
Purmorphamine (links to external site)
Cat. No. 4551