CyPPA   Click here for help

GtoPdb Ligand ID: 2323

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 1
Rotatable bonds 3
Topological polar surface area 55.11
Molecular weight 285.2
XLogP 3.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cc(NC2CCCCC2)nc(n1)n1nc(cc1C)C
Isomeric SMILES Cc1cc(NC2CCCCC2)nc(n1)n1nc(cc1C)C
InChI InChI=1S/C16H23N5/c1-11-10-15(18-14-7-5-4-6-8-14)19-16(17-11)21-13(3)9-12(2)20-21/h9-10,14H,4-8H2,1-3H3,(H,17,18,19)
InChI Key USEMRPYUFJNFQN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-cyclohexyl-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine
Database Links Click here for help
BindingDB Ligand 50275157
CAS Registry No. 73029-73-9 (source: Scifinder)
ChEMBL Ligand CHEMBL453730
GtoPdb PubChem SID 135650151
PubChem CID 909822
Search Google for chemical match using the InChIKey USEMRPYUFJNFQN-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey USEMRPYUFJNFQN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey USEMRPYUFJNFQN-UHFFFAOYSA-N

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Tocris
CyPPA (links to external site)
Cat. No. 2953