General Information of the Compound
| Compound ID |
CP0957496
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| Compound Name |
6-[1-[3-(2-chloro-4,5-difluorophenoxy)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 |
C23H23ClF5N5O5
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| Molecular Weight |
579.91
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| Canonical SMILES |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cc(F)c(F)cc2Cl)C1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C21H22ClF2N5O3.C2HF3O2/c1-11(28-9-13(10-28)32-18-7-17(24)16(23)6-15(18)22)19-26-20-14(21(30)27-19)8-25-29(20)12-2-4-31-5-3-12;3-2(4,5)1(6)7/h6-8,11-13H,2-5,9-10H2,1H3,(H,26,27,30);(H,6,7)
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| InChIKey |
BYRDBQQFJUWOJK-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