VU0080241   Click here for help

GtoPdb Ligand ID: 6227

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 46.32
Molecular weight 321.2
XLogP 4.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1CCCN(C1)c1ncnc2c1cnn2c1ccc(cc1C)C
Isomeric SMILES CC1CCCN(C1)c1ncnc2c1cnn2c1ccc(cc1C)C
InChI InChI=1S/C19H23N5/c1-13-6-7-17(15(3)9-13)24-19-16(10-22-24)18(20-12-21-19)23-8-4-5-14(2)11-23/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3
InChI Key CLQVVBPDAXJGBV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrazolo[4,5-e]pyrimidine
Database Links Click here for help
ChEMBL Ligand CHEMBL477396
GtoPdb PubChem SID 178102848
PubChem CID 3260619
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