General Information of the Compound
| Compound ID |
CP0561721
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| Compound Name |
5-chloro-2-N-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
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| Formula |
C20H20ClF3N8
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| Molecular Weight |
464.883
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(c3)C(F)(F)F)n2)nn1
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| InChI |
InChI=1S/C20H20ClF3N8/c1-31-7-9-32(10-8-31)17-6-5-16(29-30-17)27-19-25-12-15(21)18(28-19)26-14-4-2-3-13(11-14)20(22,23)24/h2-6,11-12H,7-10H2,1H3,(H2,25,26,27,28,29)
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| InChIKey |
XYXQHAUYFPXZQW-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