General Information of the Compound
| Compound ID |
CP0914445
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| Compound Name |
6-{1-[3-(pyridin-3-yloxy)azetidin-1-yl]ethyl}-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4Hpyrazolo[3,4-d]pyrimidin-4-one, trifluoroacetate salt
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| Structure |
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| Formula |
C22H25F3N6O5
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| Molecular Weight |
510.473
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| Canonical SMILES |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cccnc2)C1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C20H24N6O3.C2HF3O2/c1-13(25-11-16(12-25)29-15-3-2-6-21-9-15)18-23-19-17(20(27)24-18)10-22-26(19)14-4-7-28-8-5-14;3-2(4,5)1(6)7/h2-3,6,9-10,13-14,16H,4-5,7-8,11-12H2,1H3,(H,23,24,27);(H,6,7)
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| InChIKey |
DOUFRFSEHBAFBL-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