General Information of the Compound
| Compound ID |
CP0921110
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| Compound Name |
1-(tetrahydro-2H-pyran-4-yl)-6-(1-{3-[3-(trifluoromethoxy)phenoxy]azetidin-1-yl}ethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, trifluoroacetate salt
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| Structure |
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| Formula |
C24H25F6N5O6
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| Molecular Weight |
593.481
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| Canonical SMILES |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cccc(OC(F)(F)F)c2)C1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C22H24F3N5O4.C2HF3O2/c1-13(29-11-17(12-29)33-15-3-2-4-16(9-15)34-22(23,24)25)19-27-20-18(21(31)28-19)10-26-30(20)14-5-7-32-8-6-14;3-2(4,5)1(6)7/h2-4,9-10,13-14,17H,5-8,11-12H2,1H3,(H,27,28,31);(H,6,7)
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| InChIKey |
JASFNJYMYBMKHY-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