General Information of the Compound
| Compound ID |
CP0457786
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| Compound Name |
3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
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| Structure |
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| Formula |
C24H22FN7OS
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| Molecular Weight |
475.553
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| Canonical SMILES |
CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c1nc(C)c(F)c(C)n1)c1cc(cs1)-c1cccc(c1)C#N
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| InChI |
InChI=1S/C24H22FN7OS/c1-13-20(25)14(2)29-23(28-13)32-10-18-21(33)31(3)22(27)30-24(18,12-32)19-8-17(11-34-19)16-6-4-5-15(7-16)9-26/h4-8,11,18H,10,12H2,1-3H3,(H2,27,30)/t18-,24-/m0/s1
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| InChIKey |
LOOFPBQFYLZCOE-UUOWRZLLSA-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