General Information of the Compound
| Compound ID |
CP0170253
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| Compound Name |
2-[3-[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
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| Structure |
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| Formula |
C31H24FN5O2
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| Molecular Weight |
517.564
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| Canonical SMILES |
Nc1cccc(c1)-c1cc2c(ncnc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
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| InChI |
InChI=1S/C31H24FN5O2/c32-25-13-20(17-7-8-17)11-19-9-10-37(31(39)28(19)25)27-6-2-5-22(24(27)15-38)29-23-14-26(36-30(23)35-16-34-29)18-3-1-4-21(33)12-18/h1-6,9-14,16-17,38H,7-8,15,33H2,(H,34,35,36)
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| InChIKey |
JPFSMTVUJBUQEG-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