DMP696   Click here for help

GtoPdb Ligand ID: 3499

Synonyms: DMP-696
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 73.57
Molecular weight 409.11
XLogP 3.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCC(Nc1nc(C)nc2n1nc(c2c1ccc(cc1Cl)Cl)C)COC
Isomeric SMILES COCC(Nc1nc(C)nc2n1nc(c2c1ccc(cc1Cl)Cl)C)COC
InChI InChI=1S/C18H21Cl2N5O2/c1-10-16(14-6-5-12(19)7-15(14)20)17-21-11(2)22-18(25(17)24-10)23-13(8-26-3)9-27-4/h5-7,13H,8-9H2,1-4H3,(H,21,22,23)
InChI Key MDWRPTOUDPFXKK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine
Synonyms Click here for help
DMP-696
Database Links Click here for help
CAS Registry No. 202578-52-7 (source: Scifinder)
ChEMBL Ligand CHEMBL44698
GtoPdb PubChem SID 178100486
PubChem CID 9909468
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