General Information of the Compound
| Compound ID |
CP0075214
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| Compound Name |
ethyl 5-[[5-chloro-4-[3-(cyanomethyl)phenyl]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate
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| Structure |
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| Formula |
C26H27ClN6O2
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| Molecular Weight |
490.995
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| Canonical SMILES |
CCOC(=O)c1cc(Nc2ncc(Cl)c(n2)-c2cccc(CC#N)c2)ccc1N1CCN(C)CC1
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| InChI |
InChI=1S/C26H27ClN6O2/c1-3-35-25(34)21-16-20(7-8-23(21)33-13-11-32(2)12-14-33)30-26-29-17-22(27)24(31-26)19-6-4-5-18(15-19)9-10-28/h4-8,15-17H,3,9,11-14H2,1-2H3,(H,29,30,31)
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| InChIKey |
MRYXWSRMKBRWDF-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