General Information of the Compound
| Compound ID |
CP0552897
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| Compound Name |
1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
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| Formula |
C31H33F2N7O3
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| Molecular Weight |
589.647
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| Canonical SMILES |
CC(C)c1ncnc(C(C)C)c1-n1c2c(F)c(ncc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F
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| InChI |
InChI=1S/C31H33F2N7O3/c1-7-22(42)38-11-12-39(18(6)14-38)30-19-13-34-27(23-20(32)9-8-10-21(23)41)24(33)28(19)40(31(43)37-30)29-25(16(2)3)35-15-36-26(29)17(4)5/h7-10,13,15-18,41H,1,11-12,14H2,2-6H3/t18-/m0/s1
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| InChIKey |
XSQMOJFCOKANIN-SFHVURJKSA-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