477600-74-1 (托法替尼中间体,N-methyl-N-[(3R,4R)-4-methyl-3-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

CAS号:
477600-74-1
中文名称:
托法替尼中间体
英文名称:
N-methyl-N-[(3R,4R)-4-methyl-3-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
分子式:
C13H19N5
分子量:
245.323461771011

托法替尼中间体(477600-74-1)名称与标识符

名称

中文别名:
N-甲基-N-((3R,4R)-4-甲基-3-哌啶基)-7H-吡咯并[2,3-d]嘧啶-4-胺;N-甲基-N-((3R,4R)-4-甲基哌啶-3-基)-7H-吡咯并[2,3-D]嘧啶-4-胺;N-甲基-N-[(3R,4R)-4-甲基-3-哌啶基]-7H-吡咯并[2,3-d]嘧啶-4-胺;托法替尼杂质M;托法替尼中间体;N-甲基-N-((3R,4R)-4-甲基哌啶-3-基-7H-吡咯并[2,3-d]嘧啶-4-胺;
英文别名:
N-methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;tofacitinib intermediate;7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-;N-methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine HCl;N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-N-[(3R,4R)-4-methyl-3-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;XRIARWQZLGCQDM-KOLCDFICSA-N;AC-24274;477600-74-1;MFCD09878608;Tofacitinib Impurity M;AMY40127;AKOS005258732;CS-B0706;N-methyl-N-[(3R,4R)-4-methyl piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;TD92PJW2H4;1H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-;methyl-[(3R,4R)-4-methyl-piperidin-3-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amine;7H-Pyrrolo(2,3-d)pyrimidin-4-amine, N-methyl-N-((3R,4R)-4-methyl-3-piperidinyl)-;A26940;Methyl-((3R,4R)-4-methyl-piperidin-3-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine;7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-, rel-;1206825-36-6;UNII-TD92PJW2H4;Methyl-((3R,4R)4-methyl-piperidin-3-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine;N-Methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine;CS-13040;DTXSID70633602;Tofacitinib Impurity 11;SCHEMBL1120755;J-523688;AU-004/43508412;methyl-[(3R,4R)-4-methyl-piperidin-3-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine;A827336;N-methyl-N-(4-methyl-3-piperidinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;AKOS015899957;(3R,4R)-Methyl{(4-methylpiperidin-3-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)}amine; N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-1H-Pyrrolo[2,3-d]pyrimidin-4-amine;(3R,4R)-N,4-DIMETHYL-N-{7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL}PIPERIDIN-3-AMINE;

标识符

MDL:
MFCD09878608
InChIKey:
XRIARWQZLGCQDM-KOLCDFICSA-N
Inchi:
1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1
SMILES:
N(C)(C1C2C=CNC=2N=CN=1)[C@H]1CNCC[C@H]1C

托法替尼中间体(477600-74-1)物化性质

实验特性

  • LogP : 1.72090
  • PSA : 56.84000
  • 折射率 : 1.636
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.197

计算特性

  • 精确分子量 : 245.16400
  • 氢键供体数量 : 2
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 2
  • 同位素质量 : 245.164
  • 重原子数量 : 18
  • 复杂度 : 285
  • 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) : 1.7
  • 拓扑分子极性表面积 : 56.8A^2

托法替尼中间体(477600-74-1)上下游

托法替尼中间体(477600-74-1)参考资料

Reaxys RN:
PubChem CID: