1,1-dicyano-2,2-dipropanoethylene | 181639-21-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,1-dicyano-2,2-dipropanoethylene
• 英文别名: 1,1-dicyano-2,2-dipropanoethene；2-(dipropoxymethylene)malononitrile；2-(Dipropoxymethylene)propanedinitrile；2-(dipropoxymethylidene)propanedinitrile
• CAS: 181639-21-4
• 化学式: C₁₀H₁₄N₂O₂
• 分子量: 194.233
• InChiKey: UOVDESCZMQJBNC-UHFFFAOYSA-N

物化性质

• 沸点：
  389.7±37.0 °C(Predicted)
• 密度：
  1.042±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  66
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,1-dicyano-2,2-dipropanoethylene 在 sodium tetrahydroborate 、 乙醇 、 potassium tert-butylate 作用下， 以 丙醇 为溶剂， 反应 8.75h， 生成 2-((6-amino-3,5-dicyano-4-propoxypyridin-2-yl)thio)-2-phenylacetamide
  参考文献：
  名称：

  [EN] SUBSTITUTED PYRIDINES AS INHIBITORS OF DNMT1
  [FR] PYRIDINES SUBSTITUÉES EN TANT QU'INHIBITEURS DE DNMT1

  摘要：

  该发明涉及取代吡啶衍生物。具体而言，该发明涉及符合以下式（Iar）的化合物：（Iar）其中Yar、X1ar、X2ar、R1ar、R2ar、R3ar、R4ar和R5ar如本文所定义；或其药学上可接受的盐或前药。该发明的化合物是DNMT1的选择性抑制剂，可用于治疗癌症、癌前综合征、β血红蛋白病、镰状细胞病、镰状细胞贫血、β地中海贫血以及与DNMT1抑制相关的疾病。因此，该发明进一步涉及包含该发明化合物的药物组合物。该发明还进一步涉及使用该发明化合物或包含该发明化合物的药物组合物抑制DNMT1活性和治疗相关疾病的方法。

  公开号：

  WO2017216726A1
• 作为产物：
  描述：

  丙醇 、 四氰基乙烯 在 尿素 作用下， 反应 4.0h， 以67%的产率得到1,1-dicyano-2,2-dipropanoethylene
  参考文献：
  名称：

  非配位阴离子1,1,3,3-四氰基-2-丙氧基丙烯，作为顺式-双（2,2'-二吡啶胺）锌及其镉类似物中的阴离子π供体：发光性质，Hirshfeld分析和中心原子诱导的多态性

  摘要：

  摘要顺式-双二（2,2'-二吡啶胺）锌双（1,1,3,3-四氰基-2-丙氧基丙烯），[Zn（H2O）2（2,2'） -dpa）2] [tcnopr] 2，I及其同形的Cd类似物，II，据报道。这两种配位化合物是通过醋酸锌（II）/镉（II）与1,1,3,3-四氰基-2-丙氧基丙二酸钾（tcnopr– = [（NC）2CC（OPr）C （CN）2]-）在作为共配体的2,2'-联吡啶胺（dpa = C10H9N3）的存在下。两种新化合物均通过元素分析，FT-IR光谱，粉末XRD和X射线单晶衍射进行了全面表征。单晶X射线分析表明，化合物I和II是同质结构，包含八面体配位的金属离子，并表现出3D超分子结构，包括多个阴离子-π相互作用。此外，

  DOI：

  10.1016/j.poly.2017.04.020

文献信息

• Substituted pyridines as inhibitors of DNMT1
  申请人：GlaxoSmithKline Intellectual Property Development Limited

  公开号：US10975056B2

  公开（公告）日：2021-04-13

  The invention is directed to substituted pyridine derivatives. Specifically, the invention is directed to compounds according to Formula (Iar): wherein Yar, X1ar, X2ar, R1ar, R2ar, R3ar, R4ar and R5ar are as defined herein; or a pharmaceutically acceptable salt or prodrug thereof. The compounds of the invention are selective inhibitors of DNMT1 and can be useful in the treatment of cancer, pre-cancerous syndromes, beta hemoglobinopathy disorders, sickle cell disease, sickle cell anemia, and beta thalassemia, and diseases associated with DNMT1 inhibition. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting DNMT1 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及取代的吡啶衍生物。具体地说，本发明是针对符合式（Iar）的化合物： 其中 Yar、X1ar、X2ar、R1ar、R2ar、R3ar、R4ar 和 R5ar 如本文所定义；或其药学上可接受的盐或原药。 本发明的化合物是 DNMT1 的选择性抑制剂，可用于治疗癌症、癌前综合征、β 血红蛋白病疾病、镰状细胞病、镰状细胞性贫血和β 地中海贫血以及与 DNMT1 抑制相关的疾病。因此，本发明进一步涉及包含本发明化合物的药物组合物。本发明还进一步涉及使用本发明化合物或包含本发明化合物的药物组合物抑制 DNMT1 活性和治疗与之相关疾病的方法。
• Polypyridyl-based Cu(II) coordination polymers: Synthesis, structural and magnetic characterizations
  作者：Karine Déniel、Kahina Nebbali、Nathalie Cosquer、Françoise Conan、Carlos J. Gómez-García、Said Yefsah、Smail Triki

  DOI：10.1016/j.poly.2015.05.032

  日期：2015.9

  New Cu(II) coordination polymeric neutral Chains of formula [Cu-2(1,4-tpbd)Cl2L2] (1,4-tpbd = N,N,N'N' -te-trakis(2-pyridylmethyl)benzene-1,4-diamine, L = 1,1,3,3-tetracyano-2-ethoxypropenide (tcnoet) (1) or 1,1,3,3-tetracyano-2-propoxypropenide (tcnopr)(-) (2)) have been synthesized and characterized by infrared spectroscopy, X-ray diffraction and magnetic measurements. The crystal structure determinations of 1 and 2 reveal in both cases a one-dimensional structure in which the 1,4-tpbd acts as a bis-chelating ligand and the two chloride anions as asymmetrical bridging ligands. The Cu center dot center dot center dot Cu distances through the bis-chelating 1,4-tpbd ligand (8.194(1) and 8.245(3) angstrom for 1 and 2 respectively) are in the range of the corresponding distances observed for parent complexes involving similar bridges; and as expected, the Cu center dot center dot center dot Cu distances through the asymmetrical (mu(2)-Cl)(2) bridges are significantly shorter (4.021(2) and 4.125(2) angstrom for 1 and 2, respectively). For both compounds, magnetic measurements exhibit a maximum in the chi(m). versus T plot (at 50 K for 1, and at 48 K for 2), characteristic of antiferromagnetic exchange interactions occurring mainly through the tbpd organic ligand that can be very well reproduced with a S = 1/2 dimer model with g = 2.114, J = -41.2 cm(-1) for 1 and g = 2.105 and J = -39.3 cm(-1) for 2. (C) 2015 Elsevier Ltd. All rights reserved.
• SUBSTITUTED PYRIDINES AS INHIBITORS OF DNMT1
  申请人：GlaxoSmithKline Intellectual Property Development Limited

  公开号：EP3468953A1

  公开（公告）日：2019-04-17
• [EN] SUBSTITUTED PYRIDINES AS INHIBITORS OF DNMT1<br/>[FR] PYRIDINES SUBSTITUÉES UTILISÉES EN TANT QU'INHIBITEURS DE DNMT1
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2017216727A1

  公开（公告）日：2017-12-21

  The invention is directed to substituted pyridine derivatives. Specifically, the invention is directed to compounds according to Formula (Iar): (Iar) wherein Yar, X1ar, X2ar, R1ar, R2ar, R3ar, R4ar and R5ar are as defined herein; or a pharmaceutically acceptable salt or prodrug thereof. The compounds of the invention are selective inhibitors of DNMT1 and can be useful in the treatment of cancer, pre-cancerous syndromes, beta hemoglobinopathy disorders, sickle cell disease, sickle cell anemia, and beta thalassemia, and diseases associated with DNMT1 inhibition. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting DNMT1 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.