N-[5-[[4-[[5-Chloro-4-fluoro-2-(1-hydroxy-1-methylethyl)phenyl]amino]-2-pyrim...
C29H35ClFN7O3
2370013-12-8 Copyright (C) 2024 ACS
 41 44  0  0  1  0  0  0  0  0999 V2000
   13.3370    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9735    4.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8785    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5998    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4113    5.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1654    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4417    4.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6717    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 28  9  1  6  0  0  0
 12 33  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <cas.rn>
2370013-12-8

> <cas.index.name>
2-Propenamide, N-[5-[[4-[[5-chloro-4-fluoro-2-(1-hydroxy-1-methylethyl)phenyl]amino]-2-pyrimidinyl]amino]-2-[(3R)-3-(dimethylamino)-1-pyrrolidinyl]-4-methoxyphenyl]-

> <molecular.formula>
C29H35ClFN7O3

> <molecular.weight>
584.09

> <density.predicted>
1.352±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.291±0.70    Most Acidic Temp: 25 °C

$$$$
