(2,6-Dimethyl-4-pyridinyl)[4-[7-(trans-4-hydroxycyclohexyl)-2-[[(1S)-1-methyl...
C30H42N6O2
2226789-82-6 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 N 3.9646 9.0663 0.0 0
M  V30 2 C 3.4888 10.5308 0.0 0 CFG=1
M  V30 3 C 1.9823 10.8510 0.0 0
M  V30 4 C 4.5192 11.6754 0.0 0
M  V30 5 C 1.5064 12.3157 0.0 0
M  V30 6 C 0.0000 12.6359 0.0 0
M  V30 7 O 5.7176 0.0000 0.0 0
M  V30 8 C 15.2254 10.5593 0.0 0
M  V30 9 O 15.2254 12.0993 0.0 0
M  V30 10 C 20.5602 10.5593 0.0 0
M  V30 11 C 17.8927 5.9392 0.0 0
M  V30 12 C 7.4532 6.9612 0.0 0
M  V30 13 C 8.4837 8.1056 0.0 0
M  V30 14 N 8.2233 5.6275 0.0 0
M  V30 15 N 5.9468 7.2814 0.0 0
M  V30 16 C 9.8906 7.4793 0.0 0
M  V30 17 C 8.0078 9.5703 0.0 0
M  V30 18 C 9.7296 5.9477 0.0 0
M  V30 19 C 5.4709 8.7461 0.0 0
M  V30 20 N 6.5014 9.8905 0.0 0
M  V30 21 C 7.5968 4.2206 0.0 0 CFG=2
M  V30 22 C 6.0652 4.0597 0.0 0
M  V30 23 C 8.5020 2.9747 0.0 0
M  V30 24 C 5.4389 2.6528 0.0 0
M  V30 25 C 7.8757 1.5679 0.0 0
M  V30 26 C 6.3441 1.4068 0.0 0 CFG=2
M  V30 27 C 11.2243 8.2493 0.0 0
M  V30 28 C 12.5580 7.4793 0.0 0
M  V30 29 C 11.2243 9.7893 0.0 0
M  V30 30 C 13.8916 8.2493 0.0 0
M  V30 31 C 12.5580 10.5593 0.0 0
M  V30 32 N 13.8916 9.7893 0.0 0
M  V30 33 C 16.5591 9.7893 0.0 0
M  V30 34 C 17.8927 10.5593 0.0 0
M  V30 35 C 16.5591 8.2493 0.0 0
M  V30 36 C 19.2264 9.7893 0.0 0
M  V30 37 C 17.8927 7.4793 0.0 0
M  V30 38 N 19.2264 8.2493 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 19
M  V30 3 1 2 3
M  V30 4 1 2 4 CFG=3
M  V30 5 1 3 5
M  V30 6 1 5 6
M  V30 7 1 26 7 CFG=1
M  V30 8 2 8 9
M  V30 9 1 8 32
M  V30 10 1 8 33
M  V30 11 1 10 36
M  V30 12 1 11 37
M  V30 13 1 12 13
M  V30 14 1 12 14
M  V30 15 2 12 15
M  V30 16 1 13 16
M  V30 17 2 13 17
M  V30 18 1 14 18
M  V30 19 1 21 14 CFG=3
M  V30 20 1 15 19
M  V30 21 2 16 18
M  V30 22 1 16 27
M  V30 23 1 17 20
M  V30 24 2 19 20
M  V30 25 1 21 22
M  V30 26 1 21 23
M  V30 27 1 22 24
M  V30 28 1 23 25
M  V30 29 1 24 26
M  V30 30 1 25 26
M  V30 31 1 27 28
M  V30 32 1 27 29
M  V30 33 1 28 30
M  V30 34 1 29 31
M  V30 35 1 30 32
M  V30 36 1 31 32
M  V30 37 1 33 34
M  V30 38 2 33 35
M  V30 39 2 34 36
M  V30 40 1 35 37
M  V30 41 1 36 38
M  V30 42 2 37 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 21 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2226789-82-6

> <cas.index.name>
Methanone, (2,6-dimethyl-4-pyridinyl)[4-[7-(trans-4-hydroxycyclohexyl)-2-[[(1S)-1-methylbutyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1-piperidinyl]-

> <molecular.formula>
C30H42N6O2

> <molecular.weight>
518.69

> <boiling.point.predicted>
742.2±70.0 °C    Press: 760 Torr

> <density.predicted>
1.28±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
14.64±0.40    Most Acidic Temp: 25 °C

$$$$
