General Information of the Compound
| Compound ID |
CP0057972
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| Compound Name |
2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide
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| Structure |
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| Formula |
C19H18ClN5O3S
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| Molecular Weight |
431.905
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| Canonical SMILES |
COc1cc(Cl)c(cc1OC)-c1nc(SCC(=O)N(C)C)nc2[nH]cc(C#N)c12
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| InChI |
InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24)
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| InChIKey |
JLZNENFSPWZCAG-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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Table of Molecular Bioactivities Related to the Compound