General Information of the Compound
| Compound ID |
CP0496941
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| Compound Name |
(S)-N'-cyano-N-(3-(N-isopropylsulfamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
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| Structure |
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| Formula |
C23H29N9O2S
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| Molecular Weight |
495.613
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| Canonical SMILES |
CC(C)NS(=O)(=O)c1cccc(c1)N=C(NC#N)N1CCN(C[C@@H]1C)c1ncnc2[nH]cc(C)c12
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| InChI |
InChI=1S/C23H29N9O2S/c1-15(2)30-35(33,34)19-7-5-6-18(10-19)29-23(26-13-24)32-9-8-31(12-17(32)4)22-20-16(3)11-25-21(20)27-14-28-22/h5-7,10-11,14-15,17,30H,8-9,12H2,1-4H3,(H,26,29)(H,25,27,28)/t17-/m0/s1
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| InChIKey |
XDNKWMQFUPMOCW-KRWDZBQOSA-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