1616761-00-2 (N-Methyl-N-(3R,4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine,N-Methyl-N-(3R,4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine)

CAS号:
1616761-00-2
中文名称:
N-Methyl-N-(3R,4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine
英文名称:
N-Methyl-N-(3R,4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine
分子式:
C16H19ClN6O
分子量:
346.81466126442

N-Methyl-N-(3R,4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine(1616761-00-2)名称与标识符

名称

中文别名:
托法替尼杂质YT;
英文别名:
N-Methyl-N-(3R,4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine;3-((3R,4R)-3-((2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile;3-[3-[(2-Chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropaneni;8J9ZSS3KKQ;3-[(3R,4R)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile;3-[(3R,4R)-3-({2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl}(methyl)amino)-4-methylpiperidin-1-yl]-3-oxopropanenitrile;2-Chloro-tofacitinib;(3R,4R)-3-((2-CHLORO-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)METHYLAMINO)-4-METHYL-.BETA.-OXO-1-PIPERIDINEPROPANENITRILE;SCHEMBL15861365;AS-75015;1616761-00-2;DTXSID101109682;(3R,4R)-3-((2-Chloro-7H-pyrrolo(2,3-d)pyrimidin-4-yl)methylamino)-4-methyl-beta-oxo-1-piperidinepropanenitrile;1-PIPERIDINEPROPANENITRILE, 3-((2-CHLORO-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)METHYLAMINO)-4-METHYL-.BETA.-OXO-, (3R,4R)-;C12681;AKOS037647847;UNII-8J9ZSS3KKQ;(3R,4R)-3-[(2-Chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)methylamino]-4-methyl-I(2)-oxo-1-piperidinepropanenitrile;1-Piperidinepropanenitrile, 3-((2-chloro-7H-pyrrolo(2,3-d)pyrimidin-4-yl)methylamino)-4-methyl-beta-oxo-, (3R,4R)-;CS-M2306;

标识符

MDL:
MFCD26967971
InChIKey:
PBBKAMYFZVSJCI-UHFFFAOYSA-N
Inchi:
1S/C16H19ClN6O/c1-10-5-8-23(13(24)3-6-18)9-12(10)22(2)15-11-4-7-19-14(11)20-16(17)21-15/h4,7,10,12H,3,5,8-9H2,1-2H3,(H,19,20,21)
SMILES:
ClC1=NC2=C(C=CN2)C(=N1)N(C)C1CN(C(CC#N)=O)CCC1C

N-Methyl-N-(3R,4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine(1616761-00-2)物化性质

计算特性

  • 精确分子量 : 346.1308869g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 3
  • 同位素质量 : 346.1308869g/mol
  • 重原子数量 : 24
  • 复杂度 : 522
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 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) : 2.5
  • 拓扑分子极性表面积 : 88.9

N-Methyl-N-(3R,4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine(1616761-00-2)安全信息

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N-Methyl-N-(3R,4R)-1-cyanoacetyl-4-methylpiperidin-3-yl-2-chloro-7-deazapurine-6-amine(1616761-00-2)参考资料

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