(αE,3R)-3-[4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1...
C30H30FN7O2
1581714-49-9 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  40 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 N 14.9890 2.4582 0.0 0
M  V30 2 C 5.3900 6.4502 0.0 0
M  V30 3 C 3.8500 6.4502 0.0 0
M  V30 4 O 6.1600 7.7838 0.0 0
M  V30 5 C 3.0800 7.7838 0.0 0
M  V30 6 C 3.0800 5.1164 0.0 0
M  V30 7 C 1.5400 7.7838 0.0 0
M  V30 8 N 2.3100 3.7827 0.0 0
M  V30 9 C 1.5400 6.2438 0.0 0
M  V30 10 C 0.0000 7.7838 0.0 0
M  V30 11 C 1.5400 9.3238 0.0 0
M  V30 12 F 12.0579 7.6159 0.0 0
M  V30 13 O 17.3634 8.1734 0.0 0
M  V30 14 N 10.0100 3.7827 0.0 0
M  V30 15 C 10.9152 2.5368 0.0 0
M  V30 16 N 10.9152 5.0286 0.0 0
M  V30 17 C 12.3799 3.0127 0.0 0
M  V30 18 N 10.5951 1.0304 0.0 0
M  V30 19 C 12.3799 4.5527 0.0 0
M  V30 20 C 13.5243 1.9823 0.0 0
M  V30 21 C 11.7395 0.0000 0.0 0
M  V30 22 N 13.2041 0.4759 0.0 0
M  V30 23 C 8.4700 3.7827 0.0 0 CFG=2
M  V30 24 C 7.7000 5.1164 0.0 0
M  V30 25 C 7.7000 2.4491 0.0 0
M  V30 26 N 6.1600 5.1164 0.0 0
M  V30 27 C 6.1600 2.4491 0.0 0
M  V30 28 C 5.3900 3.7827 0.0 0
M  V30 29 C 13.6258 5.4579 0.0 0
M  V30 30 C 13.4649 6.9895 0.0 0
M  V30 31 C 15.0326 4.8316 0.0 0
M  V30 32 C 14.7107 7.8947 0.0 0
M  V30 33 C 16.2785 5.7367 0.0 0
M  V30 34 C 16.1175 7.2684 0.0 0
M  V30 35 C 18.7703 7.5471 0.0 0
M  V30 36 C 18.9313 6.0156 0.0 0
M  V30 37 C 20.0162 8.4523 0.0 0
M  V30 38 C 20.3382 5.3892 0.0 0
M  V30 39 C 21.4230 7.8260 0.0 0
M  V30 40 C 21.5841 6.2943 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 20
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 2 26
M  V30 5 2 3 5
M  V30 6 1 3 6
M  V30 7 1 5 7
M  V30 8 3 6 8
M  V30 9 1 7 9
M  V30 10 1 7 10
M  V30 11 1 7 11
M  V30 12 1 12 30
M  V30 13 1 13 34
M  V30 14 1 13 35
M  V30 15 1 14 15
M  V30 16 1 14 16
M  V30 17 1 23 14 CFG=3
M  V30 18 1 15 17
M  V30 19 2 15 18
M  V30 20 2 16 19
M  V30 21 1 17 19
M  V30 22 2 17 20
M  V30 23 1 18 21
M  V30 24 1 19 29
M  V30 25 1 20 22
M  V30 26 2 21 22
M  V30 27 1 23 24
M  V30 28 1 23 25
M  V30 29 1 24 26
M  V30 30 1 25 27
M  V30 31 1 26 28
M  V30 32 1 27 28
M  V30 33 2 29 30
M  V30 34 1 29 31
M  V30 35 1 30 32
M  V30 36 2 31 33
M  V30 37 2 32 34
M  V30 38 1 33 34
M  V30 39 2 35 36
M  V30 40 1 35 37
M  V30 41 1 36 38
M  V30 42 2 37 39
M  V30 43 2 38 40
M  V30 44 1 39 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1581714-49-9

> <cas.index.name>
1-Piperidinepropanenitrile, 3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-α-(2,2-dimethylpropylidene)-β-oxo-, (αE,3R)-

> <molecular.formula>
C30H30FN7O2

> <molecular.weight>
539.60

> <boiling.point.predicted>
764.0±60.0 °C    Press: 760 Torr

> <density.predicted>
1.31±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
3.87±0.30    Most Basic Temp: 25 °C

$$$$
