Abstract

The title compound C₁₉H₁₇F₃N₆ was synthesized and structurally characterized by infrared and mass spectroscopy, ¹H NMR, elemental analyses and single crystal X-ray diffraction. The compound crystallizes in monoclinic system, space group P2₁/c with a = 17.097(4) Å, b = 7.1668(16) Å, c = 18.389(3) Å, β = 118.251(15)°, V = 1984.8(8) ų, Z = 4, D_c = 1.293 g cm^–3, F(000) = 800, μ(MoK_α) = 0.10 mm^–1, R₁ = 0.0667, and wR₂ = 0.2084 for reflections with I > 2σ(I). Pyrazolo[1,5-a]pyrimidine and phenyl ring are almost coplanar, and the piperazine ring is in a chair conformation. The crystal structure is stabilized by C–H⋅⋅⋅N hydrogen interactions and a number of weak π⋅⋅⋅π interactions. In addition, the results of the determination of biological activity showed that the compound exhibited significant inhibitory activity against K562 and MKN45 cancer cell lines.

中文翻译：

---

7-（4-甲基哌嗪-1-Yl）-5- [4-（三氟甲基）苯基]吡唑并[1,5-a]嘧啶-3-碳腈的合成，晶体结构和生物活性

摘要

合成了标题化合物C ₁₉ H ₁₇ F ₃ N ₆，并通过红外和质谱，¹ H NMR，元素分析和单晶X射线衍射对其结构进行了表征。所述化合物以单斜晶系，空间群P 2 ₁ / ç与一个= 17.097（4），b = 7.1668（16）埃，c ^ = 18.389（3），β= 118.251（15）°，V = 1984.8 （8）一种³，ž = 4，d _ç =1.293克厘米^-3，˚F（000）= 800，μ（莫ķ _α）=0.10毫米^-1，- [R ₁  = 0.0667，和WR ₂ = 0.2084用于反射与我>2σ（我）。吡唑并[1，5- a ]嘧啶和苯环几乎共面，并且哌嗪环呈椅子构型。晶体结构通过C–H····N氢相互作用和许多弱的π···⋅π相互作用而稳定。另外，生物学活性的测定结果表明该化合物对K562和MKN45癌细胞系显示出显着的抑制活性。