General Information of the Compound
| Compound ID |
CP0665654
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| Compound Name |
6-{1-[3-(3-chlorophenoxy)azetidin-1-yl]ethyl}-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, trifluoroacetate salt
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| Structure |
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| Formula |
C23H25ClF3N5O5
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| Molecular Weight |
543.93
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| Canonical SMILES |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cccc(Cl)c2)C1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C21H24ClN5O3.C2HF3O2/c1-13(26-11-17(12-26)30-16-4-2-3-14(22)9-16)19-24-20-18(21(28)25-19)10-23-27(20)15-5-7-29-8-6-15;3-2(4,5)1(6)7/h2-4,9-10,13,15,17H,5-8,11-12H2,1H3,(H,24,25,28);(H,6,7)
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| InChIKey |
LOWAEPYVCXRAPH-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