4-{[4-({4-[2-Cyanoethenyl]-2,6-dimethylphenyl}amino)-6-(methoxymethyl)-5-(pyridin-3-yl)pyrimidin-2-yl]amino}benzonitrile | 1037451-93-6

• 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-[2-Cyanoethenyl]-2,6-dimethylphenyl}amino)-6-(methoxymethyl)-5-(pyridin-3-yl)pyrimidin-2-yl]amino}benzonitrile
• 英文别名: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(methoxymethyl)-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile
• CAS: 1037451-93-6
• 化学式: C₂₉H₂₅N₇O
• 分子量: 487.564
• InChiKey: KNEYBJMEVFWFIR-GQCTYLIASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  8

文献信息

• 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
• [EN] HIV INHIBITING 5,6-SUBSTITUTED PYRIMIDINES<br/>[FR] PYMIRIDINES SUBSTITUÉES EN 5,6, INHIBITRICES DU VIH
  申请人：TIBOTEC PHARM LTD

  公开号：WO2008080965A2

  公开（公告）日：2008-07-10

  [EN] R¹ is hydrogen; aryl; formyl; C_{1_6}alkylcarbonyl; C_{1_}6alkyl; C_{1_6}alkyloxycarbonyl; R², R³, R⁷ and R⁸ are hydrogen; hydroxy; halo; C_3-7cycloalkyl; C_{1_6}alkyloxy; carboxyl; C_{1_6}alkyloxycarbonyl; cyano; nitro; amino; mono- or di(C_{1_6}alkyl)amino; polyhaloC_1-6alkyl; polyhaloC_1-6alkyloxy; -C(=O)R¹⁰; C_{1_6}alkyl optionally substituted with halo, cyano or -C(=O)R¹⁰; optionally substituted C_{1_6}alkyl, C_2-6alkenyl, or C2-6alkynyl; R⁴ and R⁹ 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)R¹⁰; cyano; -S(=O)_rR¹⁰; -NH-S(=O)₂R¹⁰; -NHC(=O)H; -C(=O)NHNH₂; -NHC(=O)R¹⁰; Het; -Y-Het; optionally substituted C_{1_6}alkyl, C_2-6alkenyl or C_2-6alkynyl; R⁵ is C_2-6alkenyl or C_2-6alkynyl 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^5aR^5b; -CH(OR^5c)R^5d; X is -NR¹-, -O-, -CH₂-, or -S-; pharmaceutical compositions containing these compounds as active ingredient and processes for preparing said compounds and compositions.
  [FR] L'invention porte sur la formule d'un inhibiteur de la réplication du VIH dans laquelle:R1 est hydrogène; aryle; foumyle; C1_6alkylcarbonyle; C1_6alkyle; C1_6alkyloxycarbonyle; R2, R3, R7 et R8 sont hydrogène; hydroxy; halo; C3-7cycloalkyle; C1_6alkyloxy; carboxyle; C1_6alkyloxycarbonyle; cyano; nitro; amino; mono- ou di(C1_6alkyl)amino; polyhaloC1-6alkyle; polyhaloC1-6alkyloxy; -C(=O)R10; C1_6alkyle facultativement substitué par halo, cyano ou -C(=O)R10; facultativement substitué par C1_6alkyle, C2-6alcényle, ou C2-6alkynyle; R4 et R9 sont hydroxy; halo; C3_7Cycloalkyle; C1_6alkyloxy; carboxyle; C1_6alkyloxycarbonyle; formyle; cyano; nitro; amino; mono- ou di(C1_6alkyl)amino; polyhaloC1_6alkyle; polyhaloC1_6alkyloxy; -C(=O)R10; cyano; -S(=O)rR10; -NH-S(=O)2R10; -NHC(=O)H; -C(=O)NHNH2; -NHC(=O)R10; Het; -Y-Het; facultativement substitué C1_6alkyle, C2-6alcényle ou C2-6alkynyle; R5 est C2-6alcényle ou C2-6alkynyle tous deux substitués par cyano, aminocarbonyle, mono- et di(C1_6alkyl)aminocarbonyle, aryle, pyridyle, thiényle, furanyle, ou par un ou deux groupes C1_6alkylyoxy; Het; -C(=O)NR5aR5b; -CH(OU5c)R5d; X is -NR1-, -O-, -CH2-, ou -S-; L'invention porte aussi sur des préparations pharmaceutiques contenant ces composés dont ils sont le principe actif, et sur les procédés de préparation desdits composés et desdites compositions.