General Information of the Compound
| Compound ID |
CP0952715
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| Compound Name |
6-{4-[4-((R)-Pyrrolidin-3-ylamino)-thieno[3,2-d]pyrimidin-2-yl]-pyridin-2-ylamino}-nicotinonitrile
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| Structure |
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| Formula |
C21H18N8S
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| Molecular Weight |
414.498
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| Canonical SMILES |
N#Cc1ccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)nc1
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| InChI |
InChI=1S/C21H18N8S/c22-10-13-1-2-17(25-11-13)28-18-9-14(3-7-24-18)20-27-16-5-8-30-19(16)21(29-20)26-15-4-6-23-12-15/h1-3,5,7-9,11,15,23H,4,6,12H2,(H,24,25,28)(H,26,27,29)/t15-/m1/s1
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| InChIKey |
VXVCNRDTZCRXAJ-OAHLLOKOSA-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