General Information of the Compound
| Compound ID |
CP0570818
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| Compound Name |
4-[(2S,3aS,7aS)-2-(5-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,6-diaminopyrimidine-5-carbonitrile
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| Structure |
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| Formula |
C26H24FN9O
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| Molecular Weight |
497.538
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| Canonical SMILES |
Nc1nc(N)c(C#N)c(n1)N1[C@H]2CCCC[C@H]2C[C@H]1c1nc2cccc(F)c2c(=O)n1-c1cccnc1
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| InChI |
InChI=1S/C26H24FN9O/c27-17-7-3-8-18-21(17)25(37)35(15-6-4-10-31-13-15)24(32-18)20-11-14-5-1-2-9-19(14)36(20)23-16(12-28)22(29)33-26(30)34-23/h3-4,6-8,10,13-14,19-20H,1-2,5,9,11H2,(H4,29,30,33,34)/t14-,19-,20-/m0/s1
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| InChIKey |
DUEZCIIABAXAPV-GKCIPKSASA-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