(3R,4S)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-pipe...
C16H20N6O
1092578-46-5 Copyright (C) 2024 ACS
 23 25  0  0  1  0  0  0  0  0999 V2000
    3.7034    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7034    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    5.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3709    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3709    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
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  4 21  1  0  0  0  0
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 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <cas.rn>
1092578-46-5

> <cas.index.name>
1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3R,4S)-

> <molecular.formula>
C16H20N6O

> <molecular.weight>
312.37

> <density.predicted>
1.296±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
-0.533±0.60    Most Acidic Temp: 25 °C

$$$$
