INCB-38579   Click here for help

GtoPdb Ligand ID: 8982

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 77.2
Molecular weight 450.31
XLogP 4.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)C1=CC(=NC(N1)N)c1ccc2c(c1)CN(CC2)C(=O)CCC1CCCC1
Isomeric SMILES CN1CCN(CC1)C1=CC(=NC(N1)N)c1ccc2c(c1)CN(CC2)C(=O)CCC1CCCC1
InChI InChI=1S/C26H38N6O/c1-30-12-14-31(15-13-30)24-17-23(28-26(27)29-24)21-8-7-20-10-11-32(18-22(20)16-21)25(33)9-6-19-4-2-3-5-19/h7-8,16-17,19,26,29H,2-6,9-15,18,27H2,1H3
InChI Key JZAGLPUCLXBELH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-{7-[2-amino-6-(4-methylpiperazin-1-yl)-1,2-dihydropyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-3-cyclopentylpropan-1-one
Database Links Click here for help
GtoPdb PubChem SID 310264762
PubChem CID 117072554
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