General Information of the Compound
| Compound ID |
CP0066890
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| Compound Name |
2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-methoxypyrimidine
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| Structure |
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| Formula |
C22H28FN3O4S
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| Molecular Weight |
449.548
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| Canonical SMILES |
COc1cnc(nc1)N1CCC(CC1)[C@H]1C[C@H]1COCc1ccc(cc1F)S(C)(=O)=O
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| InChI |
InChI=1S/C22H28FN3O4S/c1-29-18-11-24-22(25-12-18)26-7-5-15(6-8-26)20-9-17(20)14-30-13-16-3-4-19(10-21(16)23)31(2,27)28/h3-4,10-12,15,17,20H,5-9,13-14H2,1-2H3/t17-,20+/m0/s1
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| InChIKey |
YZCIZVFQKAHBPW-FXAWDEMLSA-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