General Information of the Compound
| Compound ID |
CP0401826
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| Compound Name |
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
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| Structure |
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| Formula |
C22H31N5O4S
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| Molecular Weight |
461.588
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| Canonical SMILES |
COc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCN(CCO)CC2)cc1OC
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| InChI |
InChI=1S/C22H31N5O4S/c1-30-18-5-4-16(14-19(18)31-2)6-7-23-21(29)17-15-24-22(32-3)25-20(17)27-10-8-26(9-11-27)12-13-28/h4-5,14-15,28H,6-13H2,1-3H3,(H,23,29)
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| InChIKey |
RQWAVXCMYYULFN-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