2174002-29-8 (帕布昔利布杂质F(单体),Palbociclib Impurity N-Oxide)

CAS号:
2174002-29-8
中文名称:
帕布昔利布杂质F(单体)
英文名称:
Palbociclib Impurity N-Oxide
分子式:
C24H29N7O3
分子量:
463.53

帕布昔利布杂质F(单体)(2174002-29-8)名称与标识符

名称

英文别名:
6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-oxidopiperazin-1-ium-1-yl)pyridin-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;1-6-({6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido2,3-dpyrimidin-2-yl}amino)pyridin-3-ylpiperazin-1-ium-1-olate;Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-oxido-1-piperazinyl)-2-pyridinyl]amino]-;CQ6Y33H744;1-(6-((6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazine 1-oxide;6-Acetyl-8-cyclopentyl-5-methyl-2-((5-(1-oxido-1-piperazinyl)-2-pyridinyl)amino)pyrido(2,3-d)pyrimidin-7(8H)-one;1-(6-((6-Acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido(2,3-d)pyrimidin-2-yl)amino)pyridin-3-yl)piperazine 1-oxide;6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-oxido-1-piperazinyl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one;CS-0166450;Palbociclib N-oxide;Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(1-oxido-1-piperazinyl)-2-pyridinyl)amino)-;1-[6-({6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl}amino)pyridin-3-yl]piperazin-1-ium-1-olate;1-(6-((6-Acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido(2,3-d)pyrimidin-2-yl)amino)pyridin-3-yl)piperazin-1-ium-1-olate;1-(6-((6-Acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazine 1-oxide (Palbociclib Impurity);EN300-1693916;1-Piperazin-N-oxide Palbociclib;UNII-CQ6Y33H744;

标识符

InChIKey:
ZDIMBNTYWUUTJC-UHFFFAOYSA-N
Inchi:
1S/C24H29N7O3/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)31(34)11-9-25-10-12-31)29-22(19)30(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
SMILES:
[O-][N+]1(C2C=NC(=CC=2)NC2=NC=C3C(C)=C(C(C)=O)C(N(C3=N2)C2CCCC2)=O)CCNCC1

帕布昔利布杂质F(单体)(2174002-29-8)物化性质

计算特性

  • 精确分子量 : 463.23318781 g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 5
  • 同位素质量 : 463.23318781 g/mol
  • 重原子数量 : 34
  • 复杂度 : 821
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1
  • 拓扑分子极性表面积 : 118
  • 分子量 : 463.5

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