3-{(3S,4R)-4-Methyl-3-[Methyl(1H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Amino]-1-Piperidinyl}-3-Oxopropanenitrile

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Formula C16H20N6O
IUPAC Name 3-[(3s,4r)-4-methyl-3-[methyl(pyrrolo[2,3-d]pyrimidin-7-ium-4-ylium-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile
Molecular Mass 312.370 g·mol−1
Heat of Formation 135.3 ± 16.7 kJ·mol−1
Dipole Moment 5.15 ± 1.08 D
Volume 380.51 Å 3
Surface Area 322.92 Å 2
HOMO Energy -8.44 ± 0.55 eV
LUMO Energy -0.25 ± eV
Point Group Symmetry C1
InChIKey UJLAWZDWDVHWOW-DGCLKSJQSA-N
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