General Information of the Compound
| Compound ID |
CP0047967
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| Compound Name |
5-[(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
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| Structure |
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| Formula |
C25H22F4N6O
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| Molecular Weight |
498.484
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(cc1NC(=O)c1cc(ccc1F)C#Cc1cnc(N)nc1)C(F)(F)F
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| InChI |
InChI=1S/C25H22F4N6O/c1-34-8-10-35(11-9-34)22-7-5-18(25(27,28)29)13-21(22)33-23(36)19-12-16(4-6-20(19)26)2-3-17-14-31-24(30)32-15-17/h4-7,12-15H,8-11H2,1H3,(H,33,36)(H2,30,31,32)
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| InChIKey |
AVHVXKAONMHRSS-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