General Information of the Compound
| Compound ID |
CP0688416
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| Compound Name |
3-[(1-{1-[4-oxo-1-(tetrahydro-2H-pyran-4-yl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl}azetidin-3-yl)oxy]benzonitrile
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| Structure |
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| Formula |
C22H24N6O3
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| Molecular Weight |
420.473
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| Canonical SMILES |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cccc(C#N)c2)C1
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| InChI |
InChI=1S/C22H24N6O3/c1-14(27-12-18(13-27)31-17-4-2-3-15(9-17)10-23)20-25-21-19(22(29)26-20)11-24-28(21)16-5-7-30-8-6-16/h2-4,9,11,14,16,18H,5-8,12-13H2,1H3,(H,25,26,29)
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| InChIKey |
WDCSNTMEYAUKHZ-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