TCS 5861528   Click here for help

GtoPdb Ligand ID: 6276

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 90.92
Molecular weight 369.18
XLogP 4.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(c1ccc(cc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C
Isomeric SMILES CCC(c1ccc(cc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C
InChI InChI=1S/C19H23N5O3/c1-5-12(2)13-6-8-14(9-7-13)21-15(25)10-24-11-20-17-16(24)18(26)23(4)19(27)22(17)3/h6-9,11-12H,5,10H2,1-4H3,(H,21,25)
InChI Key ZUTUWJYMCADJHD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(4-butan-2-ylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
Database Links Click here for help
CAS Registry No. 332117-28-9 (source: SciFinder)
ChEMBL Ligand CHEMBL1086339
GtoPdb PubChem SID 178102896
PubChem CID 2873523
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Tocris
TCS 5861528
Cat. No. 3938