General Information of the Compound
| Compound ID |
CP0864904
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| Compound Name |
2-chloro-6-fluoro-3-[(1-{1-[4-oxo-1-(tetrahydro-2H-pyran-4-yl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl}azetidin-3-yl)oxy]benzonitrile, trifluoroacetate salt
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| Structure |
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| Formula |
C24H23ClF4N6O5
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| Molecular Weight |
586.93
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| Canonical SMILES |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(C#N)c2Cl)C1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C22H22ClFN6O3.C2HF3O2/c1-12(29-10-14(11-29)33-18-3-2-17(24)15(8-25)19(18)23)20-27-21-16(22(31)28-20)9-26-30(21)13-4-6-32-7-5-13;3-2(4,5)1(6)7/h2-3,9,12-14H,4-7,10-11H2,1H3,(H,27,28,31);(H,6,7)
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| InChIKey |
YAUGNKGSHVKGME-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