477600-73-0 (托法替尼中间体,N-[(3R,4R)-1-benzyl-4-methyl-3-piperidyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

CAS号:
477600-73-0
中文名称:
托法替尼中间体
英文名称:
N-[(3R,4R)-1-benzyl-4-methyl-3-piperidyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
分子式:
C20H25N5
分子量:
335.446003675461

托法替尼中间体(477600-73-0)名称与标识符

名称

中文别名:
托法替尼中间体3;(3R,4R)-(1-苄基-4-甲基-哌啶-3-基)-甲基-(7H-吡咯并[2,3-d]嘧啶-4-基)-胺;N-甲基-N-((3R,4R)-4-甲基-1-苄基-3-哌啶基)-7H-吡咯并[2,3-D]嘧啶-4-胺;托法替尼杂质 1;托法替尼中间体;N-甲基-N-[(3R,4R)-4-甲基-1-苄基-3-哌啶基]-7H-吡咯并[2,3-d]嘧啶-4-胺;N-((3R,4R)-1-苄基-4-甲基哌啶-3-基)-N-甲基-7H-吡咯并[2,3-d]嘧啶-4-胺;
英文别名:
N-((3R,4R)-1-Benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-;1H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidiny...;7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidiny...;Des-(N-oxopropanenitrile)-N-methylbenzyl CP-690550;N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;Tasocitinib Intermediate;AK-77756;CHEMBL2152298;KB-257988;SureCN1120769;7H-Pyrrolo[2,3-d]pyriMidin-4-aMine, N-Methyl-N-[(3R,4R)-4-Methyl-1-(phenylMethyl)-3-piperidinyl]-;Tofacitinib Impurity 10;N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7H- pyrrolo[2,3-d]pyrimidin-4-amine;UMWNXPTXDOVDFE-QAPCUYQASA-N;1H-Pyrrolo[2,3-d]pyr;N-[(3R,4R)-1-benzyl-4-methyl-3-piperidyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(3R,4R)-(1-Benzyl-4-methyl-piperidin-3-yl)-methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine;477600-73-0;K35A6384QD;BDBM50391994;C20H25N5;CUA60073;PD119495;Rel-N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;7H-Pyrrolo(2,3-d)pyrimidin-4-amine, N-methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-;AKOS016013744;N-((3R,4R)-1-Benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-amine;UNII-K35A6384QD;N-((3R,4R)-1-Benzyl-4-methylpiperidine-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-amine;;SCHEMBL1120769;[(3R,4R)-1-benzyl-4-methyl-piperidin-3-yl]-methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine;Tofacitinib Citrate Impurity;1206825-40-2;1H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-;Tofacitinib des-(N-oxopropanenitrile)-N-methylbenzyl;C75274;AC-29725;DS-17205;DTXSID30678791;MFCD16877475;(3R,4R)-(1-benzyl-4-methyl-piperidin-3yl)-methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amine;

标识符

MDL:
MFCD16877475
InChIKey:
UMWNXPTXDOVDFE-QAPCUYQASA-N
Inchi:
1S/C20H25N5/c1-15-9-11-25(12-16-6-4-3-5-7-16)13-18(15)24(2)20-17-8-10-21-19(17)22-14-23-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,21,22,23)/t15-,18+/m1/s1
SMILES:
N1(CC2C=CC=CC=2)CC[C@@H](C)[C@H](C1)N(C)C1C2C=CNC=2N=CN=1

托法替尼中间体(477600-73-0)物化性质

实验特性

  • 熔点 : 67-69 ºC
  • 溶解度 : Insuluble (7.4E-3 g/L) (25 ºC),
  • 密度 : 1.205±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 335.21099582g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 4
  • 同位素质量 : 335.21099582g/mol
  • 重原子数量 : 25
  • 复杂度 : 424
  • 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) : 3.6
  • 拓扑分子极性表面积 : 48