(2E)-N-[4-[(3-Chloro-2-fluorophenyl)amino]-7-[2-[(1R,5S)-3-methyl-3-azabicycl...
C30H30ClFN6O2
2607829-38-7 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  41 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 13.3370 8.4701 0.0 0
M  V30 2 C 12.0034 9.2401 0.0 0
M  V30 3 C 18.2865 9.3753 0.0 0
M  V30 4 N 9.3359 7.7001 0.0 0
M  V30 5 C 8.0023 6.9301 0.0 0
M  V30 6 C 8.0023 5.3901 0.0 0
M  V30 7 O 6.6686 7.7001 0.0 0
M  V30 8 C 6.6686 4.6201 0.0 0
M  V30 9 C 6.6686 3.0800 0.0 0
M  V30 10 N 5.3348 11.5502 0.0 0
M  V30 11 F 2.6675 10.0101 0.0 0
M  V30 12 Cl 0.0000 11.5502 0.0 0
M  V30 13 C 14.6707 7.7001 0.0 0 CFG=1
M  V30 14 C 15.5759 6.4542 0.0 0 CFG=1
M  V30 15 C 14.0444 6.2933 0.0 0
M  V30 16 C 15.5759 8.9460 0.0 0
M  V30 17 C 17.0406 6.9301 0.0 0
M  V30 18 N 17.0406 8.4701 0.0 0
M  V30 19 C 10.6696 10.0101 0.0 0
M  V30 20 C 9.3359 9.2401 0.0 0
M  V30 21 C 10.6696 11.5502 0.0 0
M  V30 22 C 8.0023 10.0101 0.0 0
M  V30 23 C 9.3359 12.3202 0.0 0
M  V30 24 C 8.0023 11.5502 0.0 0
M  V30 25 N 9.3359 13.8602 0.0 0
M  V30 26 C 6.6686 12.3202 0.0 0
M  V30 27 C 8.0023 14.6302 0.0 0
M  V30 28 N 6.6686 13.8602 0.0 0
M  V30 29 C 4.0011 12.3202 0.0 0
M  V30 30 C 2.6675 11.5502 0.0 0
M  V30 31 C 4.0011 13.8602 0.0 0
M  V30 32 C 1.3338 12.3202 0.0 0
M  V30 33 C 2.6675 14.6302 0.0 0
M  V30 34 C 1.3338 13.8602 0.0 0
M  V30 35 N 5.3348 2.3100 0.0 0
M  V30 36 C 5.3348 0.7700 0.0 0
M  V30 37 C 4.0011 3.0800 0.0 0
M  V30 38 C 4.0011 0.0000 0.0 0
M  V30 39 C 2.6675 2.3100 0.0 0
M  V30 40 O 2.6675 0.7700 0.0 0
M  V30 41 H 15.8961 4.9478 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 3 1 2
M  V30 2 1 13 1 CFG=3
M  V30 3 1 2 19
M  V30 4 1 3 18
M  V30 5 1 4 5
M  V30 6 1 4 20
M  V30 7 1 5 6
M  V30 8 2 5 7
M  V30 9 2 6 8
M  V30 10 1 8 9
M  V30 11 1 9 35
M  V30 12 1 10 26
M  V30 13 1 10 29
M  V30 14 1 11 30
M  V30 15 1 12 32
M  V30 16 1 13 14
M  V30 17 1 13 15
M  V30 18 1 13 16
M  V30 19 1 14 15
M  V30 20 1 14 17
M  V30 21 1 14 41 CFG=3
M  V30 22 1 16 18
M  V30 23 1 17 18
M  V30 24 1 19 20
M  V30 25 2 19 21
M  V30 26 2 20 22
M  V30 27 1 21 23
M  V30 28 1 22 24
M  V30 29 2 23 24
M  V30 30 1 23 25
M  V30 31 1 24 26
M  V30 32 2 25 27
M  V30 33 2 26 28
M  V30 34 1 27 28
M  V30 35 2 29 30
M  V30 36 1 29 31
M  V30 37 1 30 32
M  V30 38 2 31 33
M  V30 39 2 32 34
M  V30 40 1 33 34
M  V30 41 1 35 36
M  V30 42 1 35 37
M  V30 43 1 36 38
M  V30 44 1 37 39
M  V30 45 1 38 40
M  V30 46 1 39 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2607829-38-7

> <cas.index.name>
2-Butenamide, N-[4-[(3-chloro-2-fluorophenyl)amino]-7-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hex-1-yl]ethynyl]-6-quinazolinyl]-4-(4-morpholinyl)-, (2E)-

> <molecular.formula>
C30H30ClFN6O2

> <molecular.weight>
561.05

> <boiling.point.predicted>
730.0±60.0 °C    Press: 760 Torr

> <density.predicted>
1.42±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.44±0.43    Most Acidic Temp: 25 °C

$$$$
