General Information of the Compound
| Compound ID |
CP0351447
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| Compound Name |
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
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| Structure |
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| Formula |
C27H27F3N6O
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| Molecular Weight |
508.548
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| Canonical SMILES |
CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc(N)nc4)c3C)cc2C(F)(F)F)CC1
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| InChI |
InChI=1S/C27H27F3N6O/c1-18-20(7-6-19-15-32-26(31)33-16-19)4-3-5-23(18)25(37)34-22-9-8-21(24(14-22)27(28,29)30)17-36-12-10-35(2)11-13-36/h3-5,8-9,14-16H,10-13,17H2,1-2H3,(H,34,37)(H2,31,32,33)
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| InChIKey |
CVEHYKBSCFIYCJ-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