General Information of the Compound
| Compound ID |
CP0520800
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| Compound Name |
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C26H30N8O3
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| Molecular Weight |
502.579
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| Canonical SMILES |
COc1cc(ccc1Nc1nccc(NC(=O)Nc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C26H30N8O3/c1-4-24(35)28-18-6-5-7-19(16-18)29-26(36)32-23-10-11-27-25(31-23)30-21-9-8-20(17-22(21)37-3)34-14-12-33(2)13-15-34/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H3,27,29,30,31,32,36)
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| InChIKey |
BMZQKFIGQSREGD-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