CAS: 955977-50-1; 4-(6-((4-(Cyclopropylmethyl)Piperazin-1-yl)Methyl)-2-(5-Fluoro-1H-Indol-4-yl)Thieno[3,2-D]Pyrimidin-4-yl)Morpholine

• 英文名称4-(6-((4-(Cyclopropylmethyl)Piperazin-1-yl)Methyl)-2-(5-Fluoro-1H-Indol-4-yl)Thieno[3,2-D]Pyrimidin-4-yl)Morpholine
• 中文名称6-[[[4-(环丙基甲基)-1-哌嗪基]甲基]-2-(5-氟-1H-吲哚-4-基)-4-(4-吗啉基)-噻吩并[3,2-d]嘧啶
• IUPAC名称4-(6-((4-(cyclopropylmethyl)piperazin-1-yl)methyl)-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl)morpholine
• 其它别名6-[[4-(Cyclopropylmethyl)-1-Piperazinyl]Methyl]-2-(5-Fluoro-1H-Indol-4-yl)-4-(4-Morpholinyl)-Thieno[3,2-D]Pyrimidine
• CAS编号955977-50-1
• MFCD编号:MFCD28167771
• 分子式:C27H31FN6OS分子量:506.65
• 产品CID: 2009230
• 产品分类有机原料 → 有机杂环化合物 → 噻吩并嘧啶酮衍生物

• 相似结构搜索
• InChIKey: YDNOHCOYQVZOMC-UHFFFAOYSA-N
• YDNOHCOYQVZOMC-UHFFFAOYSA-N
• 计算化学: 氢键受体数8.0氢键供体数1.0可旋转键数6.0

物理性质

• 密度1.372±0.06 g/cm3(预测)
• pKa:14.80±0.30(预测)
• PSA:88.76
• LogP:4.2837
• 溶解性≥22.7 mg/mL In DMSO; Insoluble In H2O; Insoluble In Etoh
• 外观形态白色至类白色固体
• 储存条件密封干燥,冷冻保存, 低于 -20°C
• 产品应用该化合物是一种选择性的P110抑制器(IC50=15 NM),比其他PI3K等形有70倍的选择性;它通过停止活化P110,抑制了4T1肿瘤的生长和老鼠模型中的转移;在LSL.KRASG12D/+;P53R172H/ +;PDXCRETG/+(KPC) 胰腺肾癌模型中,它延长了存活时间,并减少了大型肿瘤转移和其他与疾病有关的病症的发病率.

MSDS等安全信息

• GHS符号GHS07
• 警示词Warning
• 危险描述H302-H312-H332
• 防范说明P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501

合成工艺路线路线简述

• 399-52-0 + 885699-88-7 = 955977-50-1
  反应条件:1.1 Reagents: Trifluoroacetic Acid; 30 Min,0 °C1.2 Reagents: Sodium Hydroxide Solvents: Water; 1 H,Reflux; Cooled1.3 Reagents: Hydrochloric Acid Solvents: Water; Acidified1.4 Reagents: Sulfuric Acid Solvents: Methanol,Water; Overnight,Reflux; Cooled1.5 Reagents: Trifluoroacetic Acid,Thallium(Iii) Trifluoroacetate; 2 H,Rt1.6 Reagents: Potassium Iodide Solvents: Water1.7 Reagents: Methanol Solvents: Dichloromethane1.8 Reagents: Sodium Hydroxide Solvents: Methanol,Water; 2 H,Reflux; Cooled1.9 Reagents: Triethylamine,Bis(Pinacolato)Diborane Catalysts: Palladium Diacetate,2-(Dicyclohexylphosphino)Biphenyl Solvents: 1,4-Dioxane; 30 H,Rt -> 80 °C; Cooled1.10 Reagents: Sodium Carbonate Catalysts: Dichlorobis(Triphenylphosphine)Palladium Solvents: Acetonitrile,Water; 20 - 50 Min,140 °C
  标题:Preparation Of Thienopyrimidine Derivatives As Pi3 Kinase Inhibitors
  参考文献:World Intellectual Property Organization

海关参考信息

• 2909110000-乙醚
  2921211000-乙二胺
  2922110001-单乙醇胺
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管