General Information of the Compound
| Compound ID |
CP0875594
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| Compound Name |
6-{1-[3-(isoquinolin-5-yloxy)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 |
C26H27F3N6O5
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| Molecular Weight |
560.533
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| Canonical SMILES |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cccc3cnccc23)C1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C24H26N6O3.C2HF3O2/c1-15(29-13-18(14-29)33-21-4-2-3-16-11-25-8-5-19(16)21)22-27-23-20(24(31)28-22)12-26-30(23)17-6-9-32-10-7-17;3-2(4,5)1(6)7/h2-5,8,11-12,15,17-18H,6-7,9-10,13-14H2,1H3,(H,27,28,31);(H,6,7)
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| InChIKey |
XIVNDQSSYSPHIR-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