4-Methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimid...
C33H42F3N9O2S2
2134675-36-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  49 54 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.8746 7.6433 0.0 0
M  V30 2 C 3.3681 7.3230 0.0 0 CFG=1
M  V30 3 C 2.3377 8.4675 0.0 0
M  V30 4 C 2.9052 10.3537 0.0 0
M  V30 5 N 1.3652 10.3537 0.0 0
M  V30 6 C 8.1488 13.4337 0.0 0
M  V30 7 C 10.8160 11.8937 0.0 0
M  V30 8 S 1.4647 1.4645 0.0 0 VAL=6
M  V30 9 C 0.9887 0.0000 0.0 0
M  V30 10 O 0.0000 1.9404 0.0 0
M  V30 11 O 2.9292 0.9887 0.0 0
M  V30 12 N 16.1508 8.8137 0.0 0
M  V30 13 N 18.8182 13.4337 0.0 0
M  V30 14 C 20.1518 14.2037 0.0 0
M  V30 15 C 21.4399 5.8127 0.0 0
M  V30 16 C 22.9799 5.8127 0.0 0
M  V30 17 F 22.9799 4.2727 0.0 0
M  V30 18 F 24.5199 5.8127 0.0 0
M  V30 19 F 22.9799 7.3527 0.0 0
M  V30 20 C 6.8150 9.5837 0.0 0
M  V30 21 N 5.3504 9.1079 0.0 0
M  V30 22 C 6.8150 11.1237 0.0 0
M  V30 23 C 8.1488 8.8137 0.0 0
M  V30 24 C 4.4452 10.3537 0.0 0
M  V30 25 C 5.3504 11.5997 0.0 0
M  V30 26 C 8.1488 11.8937 0.0 0
M  V30 27 C 9.4824 9.5837 0.0 0
M  V30 28 C 9.4824 11.1237 0.0 0
M  V30 29 N 2.8923 5.8585 0.0 0
M  V30 30 C 1.3860 5.5383 0.0 0
M  V30 31 C 3.9227 4.7139 0.0 0
M  V30 32 C 0.9100 4.0736 0.0 0
M  V30 33 C 3.4468 3.2494 0.0 0
M  V30 34 N 1.9406 2.9292 0.0 0
M  V30 35 N 12.1497 11.1237 0.0 0
M  V30 36 C 12.1497 9.5837 0.0 0
M  V30 37 C 13.4835 11.8937 0.0 0
M  V30 38 C 13.4835 8.8137 0.0 0
M  V30 39 C 14.8171 11.1237 0.0 0
M  V30 40 C 14.8171 9.5837 0.0 0
M  V30 41 C 17.4844 9.5837 0.0 0
M  V30 42 C 18.8182 8.8137 0.0 0
M  V30 43 N 17.4844 11.1237 0.0 0
M  V30 44 C 20.1518 9.5837 0.0 0
M  V30 45 C 19.1384 7.3075 0.0 0
M  V30 46 C 18.8182 11.8937 0.0 0
M  V30 47 S 21.2962 8.5533 0.0 0
M  V30 48 N 20.1518 11.1237 0.0 0
M  V30 49 C 20.6699 7.1465 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 21
M  V30 3 1 2 3 CFG=1
M  V30 4 1 2 29
M  V30 5 3 4 5
M  V30 6 1 4 24
M  V30 7 1 6 26
M  V30 8 1 7 28
M  V30 9 1 7 35
M  V30 10 1 8 9
M  V30 11 2 8 10
M  V30 12 2 8 11
M  V30 13 1 8 34
M  V30 14 1 12 40
M  V30 15 1 12 41
M  V30 16 1 13 14
M  V30 17 1 13 46
M  V30 18 1 15 16
M  V30 19 1 15 49
M  V30 20 1 16 17
M  V30 21 1 16 18
M  V30 22 1 16 19
M  V30 23 1 20 21
M  V30 24 1 20 22
M  V30 25 2 20 23
M  V30 26 1 21 24
M  V30 27 1 22 25
M  V30 28 2 22 26
M  V30 29 1 23 27
M  V30 30 2 24 25
M  V30 31 1 26 28
M  V30 32 2 27 28
M  V30 33 1 29 30
M  V30 34 1 29 31
M  V30 35 1 30 32
M  V30 36 1 31 33
M  V30 37 1 32 34
M  V30 38 1 33 34
M  V30 39 1 35 36
M  V30 40 1 35 37
M  V30 41 1 36 38
M  V30 42 1 37 39
M  V30 43 1 38 40
M  V30 44 1 39 40
M  V30 45 2 41 42
M  V30 46 1 41 43
M  V30 47 1 42 44
M  V30 48 1 42 45
M  V30 49 2 43 46
M  V30 50 1 44 47
M  V30 51 2 44 48
M  V30 52 2 45 49
M  V30 53 1 46 48
M  V30 54 1 47 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2134675-36-6

> <cas.index.name>
1H-Indole-2-carbonitrile, 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-piperidinyl]methyl]-1-[(2S)-2-[4-(methylsulfonyl)-1-piperazinyl]propyl]-

> <molecular.formula>
C33H42F3N9O2S2

> <molecular.weight>
717.87

> <boiling.point.predicted>
851.4±75.0 °C    Press: 760 Torr

> <density.predicted>
1.44±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
8.03±0.10    Most Basic Temp: 25 °C

$$$$
