General Information of the Compound
| Compound ID |
CP0489964
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| Compound Name |
3-[[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]-2-fluorobenzonitrile
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| Structure |
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| Formula |
C33H31F5N6O2
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| Molecular Weight |
638.641
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| Canonical SMILES |
Cc1c(N2CCN(Cc3cccc(C#N)c3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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| InChI |
InChI=1S/C33H31F5N6O2/c1-21-30(42-15-13-41(14-16-42)18-24-10-5-9-23(17-39)29(24)35)31(45)44(20-28(40)22-7-3-2-4-8-22)32(46)43(21)19-25-26(33(36,37)38)11-6-12-27(25)34/h2-12,28H,13-16,18-20,40H2,1H3/t28-/m0/s1
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| InChIKey |
XRIGOOMTYTYAKQ-NDEPHWFRSA-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