General Information of the Compound
| Compound ID |
CP0457787
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| Compound Name |
3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-2-yl-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 |
C22H19N7OS
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| Molecular Weight |
429.509
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| Canonical SMILES |
CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccn1)c1cc(cs1)-c1cccc(c1)C#N
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| InChI |
InChI=1S/C22H19N7OS/c1-28-19(30)17-11-29(21-25-6-3-7-26-21)13-22(17,27-20(28)24)18-9-16(12-31-18)15-5-2-4-14(8-15)10-23/h2-9,12,17H,11,13H2,1H3,(H2,24,27)/t17-,22-/m0/s1
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| InChIKey |
AAWSEFDIDJLXJF-JTSKRJEESA-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