General Information of the Compound
| Compound ID |
CP0852600
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| Compound Name |
(R,E)-1-(3-(4-Amino-3-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
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| Structure |
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| Formula |
C28H31ClN8O2
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| Molecular Weight |
547.063
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| Canonical SMILES |
CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1
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| InChI |
InChI=1S/C28H31ClN8O2/c1-35(2)13-6-9-24(38)36-14-5-8-21(16-36)37-28-25(27(30)32-18-33-28)26(34-37)19-10-11-23(22(29)15-19)39-17-20-7-3-4-12-31-20/h3-4,6-7,9-12,15,18,21H,5,8,13-14,16-17H2,1-2H3,(H2,30,32,33)/b9-6+/t21-/m1/s1
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| InChIKey |
FCXYRMQOMNCIGO-VHTFYLNKSA-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