General Information of the Compound
| Compound ID |
CP0576096
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| Compound Name |
1-[4-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
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| Structure |
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| Formula |
C25H30FN7O2
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| Molecular Weight |
479.56
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(Nc2nc(OC3CCN(CC3)C(=O)C=C)c3cc[nH]c3n2)cc1F
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| InChI |
InChI=1S/C25H30FN7O2/c1-3-22(34)33-10-7-18(8-11-33)35-24-19-6-9-27-23(19)29-25(30-24)28-17-4-5-21(20(26)16-17)32-14-12-31(2)13-15-32/h3-6,9,16,18H,1,7-8,10-15H2,2H3,(H2,27,28,29,30)
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| InChIKey |
RDEVOPSVXPUMKY-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