2-chloro-N6-(3,5-methoxybenzyl)-9-isopropyladenine | 1229198-59-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 2-chloro-N6-(3,5-methoxybenzyl)-9-isopropyladenine
• 英文别名: 2-chloro-N-[(3,5-dimethoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
• CAS: 1229198-59-7
• 化学式: C₁₇H₂₀ClN₅O₂
• 分子量: 361.831
• InChiKey: FRGZCWSUTYKXPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  74.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  potassium bis(oxalato)palladate(II) dihydrate 、 2-chloro-N6-(3,5-methoxybenzyl)-9-isopropyladenine 、 水 以 水 、 丙酮 为溶剂， 以63%的产率得到[Pd(oxalate)(2-chloro-N6-(3,5-dimethoxybenzyl)-9-isopropyladenine)2]*3H2O
  参考文献：
  名称：

  涉及基于N6-（苄基）-9-异丙基腺嘌呤的N-供体载体配体的草酸钯（II）配合物：合成，一般性质，1H，13C和15N {1H} NMR表征和体外细胞毒性

  摘要：

  和3代表3）。通过元素分析，IR，拉曼，1 H，13 C和15 N {1 H} NMR光谱，ESI +质谱，摩尔电导率和TG / DTA热分析对化合物进行表征。[Pd（ox）（L 2）2]（2）的几何结构在理论上的B3LYP / 6-311G ∗ / LANL2DZ水平上得到了优化。配合物4 – 7代表第一批具有PdN 2 O 2供体的草酸钯（II）配合物，其中涉及基于嘌呤的高效细胞周期蛋白依赖性激酶（CDK）抑制剂（L 4–7）作为载体N-供体配体。通过MTT分析测试了选定的复合物1、3 – 5和7对人骨肉瘤（HOS）癌细胞的体外细胞毒活性。发现复合物5（IC 50 = 34.9μM）和复合物7（IC 50 = 39.2μM）的最高活性。13 C和15 N {1 H} NMR光谱，ESI +质谱，摩尔电导率和TG / DTA热分析。[Pd（ox）（L 2）2]（2）的几何结构在理论上的B3LYP

  DOI：

  10.1016/j.ica.2010.01.035

文献信息

• [EN] CYCLOBUTAN-1,1 -DICARBOXYLATO COMPLEXES OF PLATINUM WITH N6-BENZYLADENINE DERIVATIVES, METHOD OF THEIR PREPARATION AND APPLICATION OF THESE COMPLEXES AS DRUGS IN ANTITUMOUR THERAPY<br/>[FR] COMPLEXES CYCLOBUTANE-1,1-DICARBOXYLATO DE PLATINE AVEC DES DÉRIVÉS DE N6-BENZYLADÉNINE, LEUR PROCÉDÉ DE PRÉPARATION ET LEUR APPLICATION EN TANT QUE MÉDICAMENTS DANS UN TRAITEMENT ANTITUMORAL
  申请人：UNIV PALACKEHO

  公开号：WO2011029415A1

  公开（公告）日：2011-03-17

  Cyclobutane-1,1-dicarboxylato complexes of platinum in the oxidation state +II and their crystal-solvates including the structural motif I or having the general formula Il expressed by the structural formula [Pt(cbdc)(L)2] Il or the general formula III expressed by the structural formula [Pt(cbdc)(L)(L')] III, where the symbols L and L' stand for N6-benzyladenine derivatives of the general formula IV bound to the platinum atom of the basic motif V through any adenine nitrogen atom independently chosen from the N1, N3, N6, N7 or N9 atoms, depending on the substitution rate of the molecules IV, where the substituents R1, R2 a R3 are independently chosen from the group of: hydrogen atom, halogen, alkyl, substituted alkyl, alkenyl, substituted alkenyl, alkynyl, substituted alkynyl, cycloalkyl, substituted cycloalkyl, cycloheteroalkyl, substituted cycloheteroalkyl, cycloalkenyl, substituted cycloalkenyl, cycloheteroalkenyl, substituted cycloheteroalkenyl, aryl, substituted aryl, heteroaryl, substituted heteroaryl, functional group and N-R'R" group, where R' and R" independently symbolize hydrogen atom, alkyl, substituted alkyl, alkenyl, substituted alkenyl, alkynyl, substituted alkynyl, cycloalkyl, substituted cycloalkyl, cycloheteroalkyl, substituted cycloheteroalkyl, cycloalkenyl, substituted cycloalkenyl, cycloheteroalkenyl, substituted cycloheteroalkenyl, aryl, substituted aryl, heteroaryl, substituted heteroaryl and functional group.

  铂的氧化态为+II的环丁二酸-1,1-二羧酸配合物及其晶体溶剂包括结构基团I或具有由结构式[Pt(cbdc)(L)2] II表示的一般式Il或由结构式[Pt(cbdc)(L)(L')] III表示的一般式III，其中符号L和L'代表通式IV的N6-苄腺嘌呤衍生物，通过任何腺嘌呤氮原子独立选择自N1、N3、N6、N7或N9原子与基本基团V的铂原子结合，取决于分子IV的取代率，其中取代基R1、R2和R3独立选择自以下组中的: 氢原子、卤素、烷基、取代烷基、烯基、取代烯基、炔基、取代炔基、环烷基、取代环烷基、环杂烷基、取代环杂烷基、环烯基、取代环烯基、环杂烯基、取代环杂烯基、芳基、取代芳基、杂芳基、取代杂芳基、功能基团和N-R'R"基团，其中R'和R"独立表示氢原子、烷基、取代烷基、烯基、取代烯基、炔基、取代炔基、环烷基、取代环烷基、环杂烷基、取代环杂烷基、环烯基、取代环烯基、环杂烯基、取代环杂烯基、芳基、取代芳基、杂芳基、取代杂芳基和功能基团。
• CYCLOBUTAN-1,1 -DICARBOXYLATO COMPLEXES OF PLATINUM WITH N6-BENZYLADENINE DERIVATIVES, METHOD OF THEIR PREPARATION AND APPLICATION OF THESE COMPLEXES AS DRUGS IN ANTITUMOUR THERAPY
  申请人：Univerzita Palackeho

  公开号：EP2475673A1

  公开（公告）日：2012-07-18
• [EN] OXALATO COMPLEXES OF PLATINUM<br/>[FR] COMPLEXES OXALATO-PLATINE
  申请人：UNIV PALACKEHO

  公开号：WO2010121575A1

  公开（公告）日：2010-10-28

  Oxalato complexes of platinum in the oxidation state +II and their crystal-solvates including the structural motif (I) or having the general formula (II) expressed by the structural formula [Pt(L)2(ox)] (II) or the general formula (III) expressed by the structural formula [Pt(L)(L')(ox)] (III), where the symbols L and L' stand for N6- benzyladenine derivatives of the general formula (IV) bound to the platinum atom of the basic motif (V) through any adenine nitrogen atom independently chosen from the N1, N3, N6, N7 or N9 atoms, depending on the substitution rate of the molecules (IV), where the substituents R1, R2 a R3 are independently chosen from the group of: hydrogen atom, halogen, alkyl, substituted alkyl, alkenyl, substituted alkenyl, alkynyl, substituted alkynyl, cycloalkyl, substituted cycloalkyl, cycloheteroalkyl, substituted cycloheteroalkyl, cycloalkenyl, substituted cycloalkenyl, cycloheteroalkenyl, substituted cycloheteroalkenyl, aryl, substituted aryl, heteroaryl, substituted heteroaryl, functional group and N-R'R" group, where R' and R" independently symbolize hydrogen atom, alkyl, substituted alkyl, alkenyl, substituted alkenyl, alkynyl, substituted alkynyl, cycloalkyl, substituted cycloalkyl, cycloheteroalkyl, substituted cycloheteroalkyl, cycloalkenyl, substituted cycloalkenyl, cycloheteroalkenyl, substituted cycloheteroalkenyl, aryl, substituted aryl, heteroaryl, substituted heteroaryl and functional group.
• Palladium(II) oxalato complexes involving N6-(benzyl)-9-isopropyladenine-based N-donor carrier ligands: Synthesis, general properties, 1H, 13C and 15N{1H} NMR characterization and in vitro cytotoxicity
  作者：Pavel Štarha、Igor Popa、Zdeněk Trávníček

  DOI：10.1016/j.ica.2010.01.035

  日期：2010.4

  a series of seven palladium(II) oxalato (ox) complexes of the general formula [Pd(ox)(L 1–7 ) 2 ]· n H 2 O ( 1 – 7 ; n = 0 for 4 , 5 and 7 , ¾ for 1 and 2 , 1 for 6 , and 3 for 3 ). The compounds were characterized by elemental analysis, IR, Raman, 1 H, 13 C and 15 N 1 H} NMR spectroscopy, ESI+ mass spectrometry, molar conductivity and TG/DTA thermal analysis. The geometry of [Pd(ox)(L 2 ) 2 ] ( 2

  和3代表3）。通过元素分析，IR，拉曼，1 H，13 C和15 N 1 H} NMR光谱，ESI +质谱，摩尔电导率和TG / DTA热分析对化合物进行表征。[Pd（ox）（L 2）2]（2）的几何结构在理论上的B3LYP / 6-311G ∗ / LANL2DZ水平上得到了优化。配合物4 – 7代表第一批具有PdN 2 O 2供体的草酸钯（II）配合物，其中涉及基于嘌呤的高效细胞周期蛋白依赖性激酶（CDK）抑制剂（L 4–7）作为载体N-供体配体。通过MTT分析测试了选定的复合物1、3 – 5和7对人骨肉瘤（HOS）癌细胞的体外细胞毒活性。发现复合物5（IC 50 = 34.9μM）和复合物7（IC 50 = 39.2μM）的最高活性。13 C和15 N 1 H} NMR光谱，ESI +质谱，摩尔电导率和TG / DTA热分析。[Pd（ox）（L 2）2]（2）的几何结构在理论上的B3LYP