Tofacitinib

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Properties Simple | Detailed

Formula C16H20N6O
IUPAC Name 3-[(3r,4r)-4-methyl-3-[methyl(7h-pyrrolo[2,3-d]pyrimidine-1,3-diium-4a-id-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile
Molecular Mass 312.370 g·mol−1
Heat of Formation 151.7 ± 16.7 kJ·mol−1
Dipole Moment 7.91 ± 1.08 D
Volume 376.2 Å 3
Surface Area 325.59 Å 2
HOMO Energy -8.44 ± 0.55 eV
LUMO Energy 2.79 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(3r,4r)-4-methyl-3-(methyl-(7h-pyrrolo[3,2-e]pyrimidin-4-yl)amino)-1-piperidinyl]-3-oxopropanenitrile
  • 3-[(3r,4r)-4-methyl-3-(methyl-(7h-pyrrolo[3,2-e]pyrimidin-4-yl)amino)-1-piperidyl]-3-oxo-propanenitrile
  • 3-[(3r,4r)-4-methyl-3-(methyl-(7h-pyrrolo[3,2-e]pyrimidin-4-yl)amino)piperidin-1-yl]-3-oxo-propanenitrile
  • 3-[(3r,4r)-4-methyl-3-(methyl-(7h-pyrrolo[3,2-e]pyrimidin-4-yl)amino)piperidin-1-yl]-3-oxopropanenitrile
  • 3-keto-3-[(3r,4r)-4-methyl-3-(methyl-(7h-pyrrolo[3,2-e]pyrimidin-4-yl)amino)-1-piperidyl]propionitrile
InChIKey UJLAWZDWDVHWOW-YPMHNXCESA-N
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