antalarmin   

GtoPdb Ligand ID: 3489

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 33.43
Molecular weight 378.28
XLogP 6.81
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCN(c1nc(C)nc2c1c(C)c(n2c1c(C)cc(cc1C)C)C)CC
Isomeric SMILES CCCCN(c1nc(C)nc2c1c(C)c(n2c1c(C)cc(cc1C)C)C)CC
InChI InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3
InChI Key IXPROWGEHNVJOY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-butyl-N-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[3,2-e]pyrimidin-4-amine
Database Links
CAS Registry No. 157284-96-3 (source: Scifinder)
ChEMBL Ligand CHEMBL296641
GtoPdb PubChem SID 178100478
PubChem CID 177990
Search Google for chemical match using the InChIKey IXPROWGEHNVJOY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IXPROWGEHNVJOY
Search UniChem for chemical match using the InChIKey IXPROWGEHNVJOY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IXPROWGEHNVJOY
Wikipedia Antalarmin