Barasertib
C26H31FN7O6P
722543-31-9 Copyright (C) 2024 ACS
 41 44  0  0  0  0  0  0  0  0999 V2000
   13.1140    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0440    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8140    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3540    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1240    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6640    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4340    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4340    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9740    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6640    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7440    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2840    5.3347    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
   30.8240    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2840    6.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2840    3.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515    2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    2.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8840    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1940    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1940    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1140    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5740    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6688    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6688    5.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2041    3.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2041    4.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3308    4.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 36  1  0  0  0  0
 20 39  1  0  0  0  0
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 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
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 40 41  1  0  0  0  0
M  END
> <cas.rn>
722543-31-9

> <cas.index.name>
1H-Pyrazole-3-acetamide, 5-[[7-[3-[ethyl[2-(phosphonooxy)ethyl]amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-

> <molecular.formula>
C26H31FN7O6P

> <molecular.weight>
587.54

> <density.predicted>
1.464±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.746±0.10    Most Acidic Temp: 25 °C

$$$$
