HC030031   Click here for help

GtoPdb Ligand ID: 4211

Synonyms: HC-030031
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 5
Topological polar surface area 90.92
Molecular weight 355.16
XLogP 3.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)Nc1ccc(cc1)C(C)C
Isomeric SMILES O=C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)Nc1ccc(cc1)C(C)C
InChI InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
InChI Key HEQDZPHDVAOBLN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide
Synonyms Click here for help
HC-030031
Database Links Click here for help
CAS Registry No. 349085-38-7 (source: SciFinder)
ChEMBL Ligand CHEMBL1086310
GtoPdb PubChem SID 178101028
PubChem CID 1150897
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Tocris
HC 030031
Cat. No. 2896