General Information of the Compound
| Compound ID |
CP0204964
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| Compound Name |
5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methoxypyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
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| Structure |
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| Formula |
C17H16FN7O2S
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| Molecular Weight |
401.427
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| Canonical SMILES |
COc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(s1)C#N
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| InChI |
InChI=1S/C17H16FN7O2S/c1-24-14(26)10-7-25(16-21-6-11(18)13(22-16)27-2)8-17(10,23-15(24)20)12-4-3-9(5-19)28-12/h3-4,6,10H,7-8H2,1-2H3,(H2,20,23)/t10-,17-/m0/s1
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| InChIKey |
RZMVHYBWXVZDHC-BTDLBPIBSA-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