General Information of the Compound
| Compound ID |
CP0440346
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| Compound Name |
2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile
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| Structure |
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| Formula |
C33H32F4N6O2
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| Molecular Weight |
620.651
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| Canonical SMILES |
Cc1c(N2CCN(Cc3ccccc3C#N)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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| InChI |
InChI=1S/C33H32F4N6O2/c1-22-30(41-16-14-40(15-17-41)19-25-11-6-5-10-24(25)18-38)31(44)43(21-29(39)23-8-3-2-4-9-23)32(45)42(22)20-26-27(33(35,36)37)12-7-13-28(26)34/h2-13,29H,14-17,19-21,39H2,1H3/t29-/m0/s1
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| InChIKey |
YHCWCQBZLUXPNO-LJAQVGFWSA-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