General Information of the Compound
| Compound ID |
CP0484400
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| Compound Name |
(4aR,7aR)-2-amino-7a-[4-(3,5-difluorophenyl)thiophen-2-yl]-6-(5-fluoropyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
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| Structure |
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| Formula |
C21H17F3N6OS
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| Molecular Weight |
458.469
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| Canonical SMILES |
CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cc(F)cc(F)c1
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| InChI |
InChI=1S/C21H17F3N6OS/c1-29-18(31)16-8-30(20-26-6-15(24)7-27-20)10-21(16,28-19(29)25)17-4-12(9-32-17)11-2-13(22)5-14(23)3-11/h2-7,9,16H,8,10H2,1H3,(H2,25,28)/t16-,21-/m0/s1
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| InChIKey |
WTRKMRFHRMFCOI-KKSFZXQISA-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