ST-1006   Click here for help

GtoPdb Ligand ID: 8983

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 2
Rotatable bonds 4
Topological polar surface area 70.31
Molecular weight 366.11
XLogP 3.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)c1cc(NCc2c(Cl)cccc2Cl)nc(n1)N
Isomeric SMILES CN1CCN(CC1)c1cc(NCc2c(Cl)cccc2Cl)nc(n1)N
InChI InChI=1S/C16H20Cl2N6/c1-23-5-7-24(8-6-23)15-9-14(21-16(19)22-15)20-10-11-12(17)3-2-4-13(11)18/h2-4,9H,5-8,10H2,1H3,(H3,19,20,21,22)
InChI Key ICAQZJCLBRKWBG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
Database Links Click here for help
GtoPdb PubChem SID 310264763
PubChem CID 45257132
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