compound 15 [PMID: 18178086]   Click here for help

GtoPdb Ligand ID: 6993

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 80.91
Molecular weight 495.11
XLogP 5.2
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(Nc1ncnc2c1scc2C)CN1CCN(CC1)S(=C)(=C)c1ccc(c(c1)Cl)Cl
Isomeric SMILES C[C@H](Nc1ncnc2c1scc2C)CN1CCN(CC1)S(=C)(=C)c1ccc(c(c1)Cl)Cl
InChI InChI=1S/C22H27Cl2N5S2/c1-15-13-30-21-20(15)25-14-26-22(21)27-16(2)12-28-7-9-29(10-8-28)31(3,4)17-5-6-18(23)19(24)11-17/h5-6,11,13-14,16H,3-4,7-10,12H2,1-2H3,(H,25,26,27)/t16-/m0/s1
InChI Key WBVRCGUUZYPAGR-INIZCTEOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(2S)-1-[4-[(3,4-dichlorophenyl)-dimethylidene-$l^{6}-sulfanyl]piperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine
Database Links Click here for help
GtoPdb PubChem SID 178103572
PubChem CID 73755255
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