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2-(3-Bromophenyl)-1-(4-morpholinyl)ethanone belongs to one of morpholine derivatives. In this paper, 2-(3-bromophenyl)-1-(4-morpholinyl)ethanone was synthesized by a two-step synthesis method. In order to determine the structure of the target compound, FT-IR,1H NMR,13C NMR and MS were used for detection. Meanwhile, X-ray diffraction was used to detect the single crystal and obtain the crystal structure data of the target compound. The molecular crystal structure was compared with that determined by density functional theory. The frontier molecular orbitals and molecular electrostatic potential energy were used to further study the physical properties of the compounds. [ABSTRACT FROM AUTHOR]

Inhibition of PI3K pathway has become a desirable strategy for cancer treatment. In this work, a series of 2, 6, 8-substituted Imidazo[1,2-a]pyridine derivatives were designed and screened for their activities against PI3Kα and a panel of PI3Kα-addicted cancer cells. Among them, compound 35 was identified as a PI3Kα inhibitor with nanomolar potency as well as acceptable antiproliferative activity. Flow cytometry analysis confirmed 35 induced cell cycle arrest and apoptosis in T47D cells. In addition, it also showed desirable in vitro ADME properties. The design, synthesis, and SAR exploration of 35 are described within. [ABSTRACT FROM AUTHOR]

3,4-Diphenyl-1H-pyrrolo[2,3-b]pyridine, a useful organic building block, was obtained via a four-step reaction and the structure was determined using FT-IR, 1H NMR, 13C NMR, and mass spectrometry, and the single crystals were characterized using X-ray diffraction analysis. The optimal molecular structure, 1-2 (49.95%), was calculated using density functional theory, and was consistent with the structure determined based on single-crystal diffraction; the relative Gibbs free energy of conformer 1-2 was 0.001255 kcal mol−1. In addition, the molecular electrostatic potentials and frontier molecular orbitals of the title compound were investigated, and surface analysis was performed to further reveal its physicochemical properties. [ABSTRACT FROM AUTHOR]

A pyrazole ring derivative 5-(4-fluorophenyl)-1H pyrazole-3-amine was synthesized. The title compound was characterized by 1H NMR, 13C NMR, MS, FT-IR, and single crystal X-ray diffraction. The optimized molecular crystal structure was determined by B3LYP/6-311 + G(2d, p) functional method and based on density functional theory (DFT) calculation. Hirshfeld surface analysis illustrates the study of non-covalent interactions in the title compound. The molecular electrostatic potential (MEP) and major molecular orbitals (FMOs) of the title compounds were analyzed by computational method. Finally, infrared vibration analysis was performed on the target compound. [ABSTRACT FROM AUTHOR]

1,1-Diisopropyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea was given by two-steps method, then the single crystal was measured by using X-ray diffraction. According to density functional theory (DFT) by using the 6-311 ± G (2d, p) basis set, the optimized structure of the molecule was calculated with the B3LYP method, then the calculated value was compared with the value of X-ray diffraction. The analysis of optimized conformation by DFT indicated that the crystal structure was consistent with single crystal by X-ray diffraction. Finally, DFT was used to study the molecular electrostatic potential and frontier molecular orbitals of the title compound, which revealed its physicochemical properties. [ABSTRACT FROM AUTHOR]