General Information of the Compound
| Compound ID |
CP0450972
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| Compound Name |
N-[3-[[5-chloro-2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C28H34ClN7O2
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| Molecular Weight |
536.08
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| Canonical SMILES |
CN1CCN(CCCOc2ccc(Nc3ncc(Cl)c(Nc4cccc(NC(=O)C=C)c4)n3)c(C)c2)CC1
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| InChI |
InChI=1S/C28H34ClN7O2/c1-4-26(37)31-21-7-5-8-22(18-21)32-27-24(29)19-30-28(34-27)33-25-10-9-23(17-20(25)2)38-16-6-11-36-14-12-35(3)13-15-36/h4-5,7-10,17-19H,1,6,11-16H2,2-3H3,(H,31,37)(H2,30,32,33,34)
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| InChIKey |
VPLWPAJBSUKCFN-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