4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(methoxymethyl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-yl]amino]benzonitrile | 1037452-93-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(methoxymethyl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-yl]amino]benzonitrile
• CAS: 1037452-93-9
• 化学式: C₃₁H₂₅N₇O
• 分子量: 511.586
• InChiKey: GVRKYDXXFIBQEG-GQCTYLIASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  39
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-乙炔基吡啶 、 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以30%的产率得到4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(methoxymethyl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-yl]amino]benzonitrile
  参考文献：
  名称：

  WO2008/80965

  摘要：

  公开号：

文献信息

• HIV inhibiting 5,6-substituted pyrimidines
  申请人：Janssen R&D Ireland

  公开号：EP2781510A1

  公开（公告）日：2014-09-24

  HIV replication inhibitors of formula having HIV (Human Immunodeficiency Virus) replication inhibiting properties, the preparation thereof and pharmaceutical compositions comprising these compounds. In particular the compounds have an improved ability to inhibit the replication of mutant strains, in particular of strains that have become resistant to one or more known NNRTI drugs, which strains are referred to as drug- or multidrug-resistant HIV strains

  艾滋病毒复制抑制剂配方 具有抑制 HIV（人类免疫缺陷病毒）复制的特性，其制备方法以及包含这些化合物的药物组合物。特别是，这些化合物对突变株，尤其是对一种或多种已知 NNRTI 药物产生耐药性的菌株（这些菌株被称为耐药或耐多药 HIV 菌株）的复制具有更好的抑制能力。
• HIV INHIBITING 5,6-SUBSTITUTED PYRIMIDINES
  申请人：Janssen R&D Ireland

  公开号：EP2114902B1

  公开（公告）日：2014-09-17
• HIV INHIBITING 5, 6-SUBSTITUTED PYRIMIDINES
  申请人：Guillemont Jerôme Emile Georges

  公开号：US20100261722A1

  公开（公告）日：2010-10-14

  HIV replication inhibitors of formula R 1 is hydrogen; aryl; formyl; C 1-6 alkylcarbonyl; C 1-6 alkyl; C 1-6 alkyloxycarbonyl; R 2 , R 3 , R 7 and R 8 are hydrogen; hydroxy; halo; C 3-7 cycloalkyl; C 1-6 alkyloxy; carboxyl; C 1-6 alkyloxycarbonyl; cyano; nitro; amino; mono- or di(C 1-6 alkyl)amino; polyhaloC 1-6 alkyl; polyhaloC 1-6 alkyloxy; —C(═O)R 10 ; C 1-6 alkyl optionally substituted with halo, cyano or —C(═O)R 10 ; optionally substituted C 1-6 alkyl, C 2-6 alkenyl, or C 2-6 alkynyl; R 4 and R 9 are hydroxy; halo; C 3-7 cycloalkyl; C 1-6 alkyloxy; carboxyl; C 1-6 alkyloxycarbonyl; formyl; cyano; nitro; amino; mono- or di(C 1-6 alkyl)amino; polyhaloC 1-6 alkyl; polyhaloC 1-6 alkyloxy; —C(═O)R 10 ; cyano; —S(═O) r R 10 ; —NH—S(═O) 2 R 10 ; —NHC(═O)H; —C(═O)NHNH 2 ; —NHC(═O)R 10 ; Het; —Y-Het; optionally substituted C 1-6 alkyl, C 2-6 alkenyl or C 2-6 alkynyl; R 5 is C 2-6 alkenyl or C 2-6 alkynyl both substituted with cyano, aminocarbonyl, mono- and di(C 1-6 alkyl)aminocarbonyl, aryl, pyridyl, thienyl, furanyl, or with one or two C 1-6 alkyloxy groups; Het; —C(═O)NR 5a R 5b ; —CH(OR 5c )R 5d ; X is —NR 1 —, —O—, —CH 2 —, or —S—; pharmaceutical compositions containing these compounds as active ingredient and processes for preparing said compounds and compositions.
• US8318736B2
  申请人：——

  公开号：US8318736B2

  公开（公告）日：2012-11-27