General Information of the Compound
| Compound ID |
CP0542714
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| Compound Name |
1-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
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| Structure |
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| Formula |
C17H13F3N8O2
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| Molecular Weight |
418.339
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| Canonical SMILES |
Cn1nc(cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)C(F)(F)F
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| InChI |
InChI=1S/C17H13F3N8O2/c1-28-13(6-12(27-28)17(18,19)20)25-16(29)24-9-2-4-10(5-3-9)30-15-11-7-23-26-14(11)21-8-22-15/h2-8H,1H3,(H2,24,25,29)(H,21,22,23,26)
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| InChIKey |
VDPVNPBTYYGJMI-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