571186-91-9 (伊马替尼杂质E,Imatinib (Piperazine)-4-oxide)

CAS号:
571186-91-9
中文名称:
伊马替尼杂质E
英文名称:
Imatinib (Piperazine)-4-oxide
分子式:
C29H31N7O2
分子量:
509.602145433426

伊马替尼杂质E(571186-91-9)名称与标识符

名称

中文别名:
伊马替尼杂质E;伊马替尼(哌啶)-N-氧化物;Fmoc-4-(3-羧甲基-2-酮-1-苯并咪唑基)哌啶;甲磺酸伊马替杂质D;伊马替尼杂质D;4-氧代伊马替尼;
英文别名:
Imatinib (Piperidine)-N-oxide;Imatinib (Piperidine)-4-oxide;4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[(4-methyl-4-oxido-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide;4-[(4-methyl-4-oxido-piperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide;MSADRWGPCQTOST-UHFFFAOYSA-N;CS-0255276;4-[(4-Methyl-4-oxo-4lambda~5~-piperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide;CHEBI:175887;CGP 71422;DTXSID30652617;4-[(4-Methyl-4-oxido-1-piperazinyl)-methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2 Pyrimidinyl]-amino]-phenyl]-benzamide;571186-91-9;4-[(4-Methyl-4-oxido-1-piperazinyl)-methyl]-N-{4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]-amino]-phenyl}-benzamide;Imatinib (Piperazine)-4-oxide;1-Methyl-4-(4-((4-Methyl-3-((4-(pyridin-3-yl)pyriMidin-2-yl)aMino)phenyl)carbaMoyl)benzyl)piperazine 1-oxide;Benzamide, 4-[(4-methyl-4-oxido-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-; 4-[(4-Methyl-4-oxido-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide; CGP 71422; Imatinib (piperidine)-N-oxide;1-Methyl-4-(4-((4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)carbamoyl)benzyl)piperazine 1-oxide (Imatinib Impurity);SCHEMBL3045985;CGP71422;J-514204;F83278;1-METHYL-4-({4-[(4-METHYL-3-{[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENYL)CARBAMOYL]PHENYL}METHYL)PIPERAZIN-1-IUM-1-OLATE;AKOS030255377;

标识符

InChIKey:
MSADRWGPCQTOST-UHFFFAOYSA-N
Inchi:
1S/C29H31N7O2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-35-14-16-36(2,38)17-15-35/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
SMILES:
[O-][N+]1(C)CCN(CC2C=CC(C(NC3C=CC(C)=C(C=3)NC3N=CC=C(C4C=NC=CC=4)N=3)=O)=CC=2)CC1

伊马替尼杂质E(571186-91-9)物化性质

实验特性

  • LogP : 4.64560
  • PSA : 109.34000
  • 熔点 : 146-149°C

计算特性

  • 精确分子量 : 509.25400
  • 氢键供体数量 : 2
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 7
  • 同位素质量 : 509.25392326g/mol
  • 重原子数量 : 38
  • 复杂度 : 753
  • 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) : 3
  • 拓扑分子极性表面积 : 101Ų

伊马替尼杂质E(571186-91-9)海关数据

海关编码:
29333990

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伊马替尼杂质E(571186-91-9)上下游

伊马替尼杂质E(571186-91-9)参考资料

Reaxys RN:
PubChem CID: