General Information of the Compound
| Compound ID |
CP0413023
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| Compound Name |
8-[1-[3-(1-hydroxycyclohexyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C23H30N6O3
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| Molecular Weight |
438.532
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CC#CC2(O)CCCCC2)c1
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| InChI |
InChI=1S/C23H30N6O3/c1-3-12-28-20-18(21(30)29(13-4-2)22(28)31)25-19(26-20)17-15-24-27(16-17)14-8-11-23(32)9-6-5-7-10-23/h15-16,32H,3-7,9-10,12-14H2,1-2H3,(H,25,26)
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| InChIKey |
JBTMZKQKMFKUNR-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound