General Information of the Compound
| Compound ID |
CP0052934
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| Compound Name |
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxypyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
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| Structure |
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| Formula |
C31H24FN5O3
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| Molecular Weight |
533.563
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| Canonical SMILES |
COc1ccc(cn1)-c1cc2c(ncnc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
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| InChI |
InChI=1S/C31H24FN5O3/c1-40-27-8-7-19(14-33-27)25-13-22-29(34-16-35-30(22)36-25)21-3-2-4-26(23(21)15-38)37-10-9-18-11-20(17-5-6-17)12-24(32)28(18)31(37)39/h2-4,7-14,16-17,38H,5-6,15H2,1H3,(H,34,35,36)
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| InChIKey |
OBVIMDIPWWIJTD-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