General Information of the Compound
| Compound ID |
CP0492802
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| Compound Name |
N-[3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C29H28F3N7O
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| Molecular Weight |
547.585
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| Canonical SMILES |
CN1CCC(Cn2nc(C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)c3c(N)ncnc23)CC1
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| InChI |
InChI=1S/C29H28F3N7O/c1-18-6-8-23(36-28(40)21-4-3-5-22(14-21)29(30,31)32)15-20(18)7-9-24-25-26(33)34-17-35-27(25)39(37-24)16-19-10-12-38(2)13-11-19/h3-6,8,14-15,17,19H,10-13,16H2,1-2H3,(H,36,40)(H2,33,34,35)
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| InChIKey |
VSNQNHMQGHRVGC-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