A 419259
C29H34N6O
364042-47-7 Copyright (C) 2025 ACS
 36 41  0  0  0  0  0  0  0  0999 V2000
   11.9708   10.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2512    7.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911    7.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1859    8.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1859    5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    7.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    6.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768    8.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   10.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970   10.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6311    7.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4011    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4011    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9412    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9412    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7112    7.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754    5.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0686    6.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    3.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    5.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0212    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5612    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2512    4.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3312    4.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0212    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5612    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    2.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    0.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 19  9  1  6  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 31  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <cas.rn>
364042-47-7

> <cas.index.name>
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-[trans-4-(4-methyl-1-piperazinyl)cyclohexyl]-5-(4-phenoxyphenyl)-

> <molecular.formula>
C29H34N6O

> <molecular.weight>
482.62

> <boiling.point.predicted>
686.427±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.297±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
8.202±0.42    Most Basic Temp: 25 °C

$$$$
