General Information of the Compound
| Compound ID |
CP0026519
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| Compound Name |
(S)-5-(2-(2-Aminopyrimidin-5-yl)ethynyl)-N-(2-(3-(dimethylamino)piperidin-1-yl)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
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| Structure |
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| Formula |
C27H26F4N6O
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| Molecular Weight |
526.538
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| Canonical SMILES |
CN(C)[C@H]1CCCN(C1)c1ccc(cc1NC(=O)c1cc(ccc1F)C#Cc1cnc(N)nc1)C(F)(F)F
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| InChI |
InChI=1S/C27H26F4N6O/c1-36(2)20-4-3-11-37(16-20)24-10-8-19(27(29,30)31)13-23(24)35-25(38)21-12-17(7-9-22(21)28)5-6-18-14-33-26(32)34-15-18/h7-10,12-15,20H,3-4,11,16H2,1-2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
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| InChIKey |
GMVQPWCWWLPOQT-FQEVSTJZSA-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