General Information of the Compound
| Compound ID |
CP0577237
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| Compound Name |
1-[(3R)-3-[4-amino-3-[1-[2-(4-chlorophenyl)-2,2-difluoroethyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
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| Structure |
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| Formula |
C23H22ClF2N9O
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| Molecular Weight |
513.94
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| Canonical SMILES |
Nc1ncnc2n(nc(-c3cn(CC(F)(F)c4ccc(Cl)cc4)nn3)c12)[C@@H]1CCCN(C1)C(=O)C=C
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| InChI |
InChI=1S/C23H22ClF2N9O/c1-2-18(36)33-9-3-4-16(10-33)35-22-19(21(27)28-13-29-22)20(31-35)17-11-34(32-30-17)12-23(25,26)14-5-7-15(24)8-6-14/h2,5-8,11,13,16H,1,3-4,9-10,12H2,(H2,27,28,29)/t16-/m1/s1
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| InChIKey |
CMANNQPDHAOCLO-MRXNPFEDSA-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