General Information of the Compound
| Compound ID |
CP0957511
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| Compound Name |
6-{1-[3-(4-chloro-2-methylphenoxy)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 |
C24H27ClF3N5O5
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| Molecular Weight |
557.957
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| Canonical SMILES |
Cc1cc(Cl)ccc1OC1CN(C(C)c2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)C1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C22H26ClN5O3.C2HF3O2/c1-13-9-15(23)3-4-19(13)31-17-11-27(12-17)14(2)20-25-21-18(22(29)26-20)10-24-28(21)16-5-7-30-8-6-16;3-2(4,5)1(6)7/h3-4,9-10,14,16-17H,5-8,11-12H2,1-2H3,(H,25,26,29);(H,6,7)
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| InChIKey |
VARJXEWQWWWPGI-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