General Information of the Compound
| Compound ID |
CP0086081
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| Compound Name |
2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide
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| Structure |
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| Formula |
C18H16ClN5O3S
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| Molecular Weight |
417.878
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| Canonical SMILES |
COc1cc(Cl)c(cc1O)-c1nc(SCC(=O)N(C)C)nc2[nH]cc(C#N)c12
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| InChI |
InChI=1S/C18H16ClN5O3S/c1-24(2)14(26)8-28-18-22-16(15-9(6-20)7-21-17(15)23-18)10-4-12(25)13(27-3)5-11(10)19/h4-5,7,25H,8H2,1-3H3,(H,21,22,23)
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| InChIKey |
CNCOWHMBYWEBGS-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