General Information of the Compound
| Compound ID |
CP0545106
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| Compound Name |
5-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(5-thiophen-3-ylpyridin-2-yl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
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| Structure |
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| Formula |
C31H28F3N7S
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| Molecular Weight |
587.675
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1)-c1cnc(Nc2ccc(cn2)-c2ccsc2)nc1Nc1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C31H28F3N7S/c1-40-12-14-41(15-13-40)26-8-5-21(6-9-26)27-19-36-30(38-28-10-7-22(18-35-28)23-11-16-42-20-23)39-29(27)37-25-4-2-3-24(17-25)31(32,33)34/h2-11,16-20H,12-15H2,1H3,(H2,35,36,37,38,39)
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| InChIKey |
XYOHWVORCBBKOF-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