3-(1,1-Dimethylethyl)-N-[(1R)-1-[2-methyl-4-[6-[6-[4-[[1-[4-(tetrahydro-2,4-d...
C47H54N12O4
2736508-60-2 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  63 71 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 12.1689 6.9300 0.0 0
M  V30 2 C 9.5015 5.3900 0.0 0 CFG=1
M  V30 3 N 8.1679 4.6200 0.0 0
M  V30 4 C 9.5015 6.9300 0.0 0
M  V30 5 C 6.8342 5.3900 0.0 0
M  V30 6 O 6.8342 6.9300 0.0 0
M  V30 7 C 23.4117 14.0831 0.0 0
M  V30 8 C 1.5315 4.2630 0.0 0
M  V30 9 C 1.3706 2.7313 0.0 0
M  V30 10 C 0.0000 4.4240 0.0 0
M  V30 11 C 1.6926 5.7946 0.0 0
M  V30 12 O 34.1917 16.7506 0.0 0
M  V30 13 O 38.8117 14.0831 0.0 0
M  V30 14 C 16.1698 3.0800 0.0 0
M  V30 15 C 14.8362 2.3100 0.0 0
M  V30 16 C 17.5036 2.3100 0.0 0
M  V30 17 C 16.4902 4.5864 0.0 0
M  V30 18 N 14.8362 0.7700 0.0 0
M  V30 19 N 18.6480 3.3406 0.0 0
M  V30 20 N 17.5036 0.7700 0.0 0
M  V30 21 C 18.0217 4.7474 0.0 0
M  V30 22 C 16.1698 0.0000 0.0 0
M  V30 23 C 13.5026 3.0800 0.0 0
M  V30 24 C 13.5026 4.6200 0.0 0
M  V30 25 C 12.1689 2.3100 0.0 0
M  V30 26 C 12.1689 5.3900 0.0 0
M  V30 27 C 10.8351 3.0800 0.0 0
M  V30 28 C 10.8351 4.6200 0.0 0
M  V30 29 C 18.7917 6.0810 0.0 0
M  V30 30 C 18.0217 7.4148 0.0 0
M  V30 31 C 20.3317 6.0810 0.0 0
M  V30 32 C 18.7917 8.7484 0.0 0
M  V30 33 N 21.1017 7.4148 0.0 0
M  V30 34 C 20.3317 8.7484 0.0 0
M  V30 35 N 21.1017 10.0821 0.0 0
M  V30 36 C 22.6417 10.0821 0.0 0
M  V30 37 C 20.3317 11.4159 0.0 0
M  V30 38 C 23.4117 11.4159 0.0 0
M  V30 39 C 21.1017 12.7495 0.0 0
M  V30 40 N 22.6417 12.7495 0.0 0
M  V30 41 C 5.5004 4.6200 0.0 0
M  V30 42 N 4.0936 5.2465 0.0 0
M  V30 43 O 5.3395 3.0885 0.0 0
M  V30 44 C 3.0632 4.1019 0.0 0
M  V30 45 N 3.8332 2.7683 0.0 0
M  V30 46 C 24.9517 14.0831 0.0 0
M  V30 47 C 25.7217 12.7495 0.0 0
M  V30 48 C 25.7217 15.4168 0.0 0
M  V30 49 C 27.2617 12.7495 0.0 0
M  V30 50 C 27.2617 15.4168 0.0 0
M  V30 51 N 28.0317 14.0831 0.0 0
M  V30 52 C 29.5717 14.0831 0.0 0
M  V30 53 C 30.3417 15.4168 0.0 0
M  V30 54 C 30.3417 12.7495 0.0 0
M  V30 55 C 31.8817 15.4168 0.0 0
M  V30 56 C 31.8817 12.7495 0.0 0
M  V30 57 C 32.6517 14.0831 0.0 0
M  V30 58 N 34.1917 14.0831 0.0 0
M  V30 59 C 34.9617 15.4168 0.0 0
M  V30 60 C 34.9617 12.7495 0.0 0
M  V30 61 N 36.5017 15.4168 0.0 0
M  V30 62 C 36.5017 12.7495 0.0 0
M  V30 63 C 37.2717 14.0831 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 26
M  V30 2 1 2 3
M  V30 3 1 2 4 CFG=3
M  V30 4 1 2 28
M  V30 5 1 3 5
M  V30 6 2 5 6
M  V30 7 1 5 41
M  V30 8 1 7 40
M  V30 9 1 7 46
M  V30 10 1 8 9
M  V30 11 1 8 10
M  V30 12 1 8 11
M  V30 13 1 8 44
M  V30 14 2 12 59
M  V30 15 2 13 63
M  V30 16 2 14 15
M  V30 17 1 14 16
M  V30 18 1 14 17
M  V30 19 1 15 18
M  V30 20 1 15 23
M  V30 21 1 16 19
M  V30 22 2 16 20
M  V30 23 2 17 21
M  V30 24 2 18 22
M  V30 25 1 19 21
M  V30 26 1 20 22
M  V30 27 1 21 29
M  V30 28 2 23 24
M  V30 29 1 23 25
M  V30 30 1 24 26
M  V30 31 2 25 27
M  V30 32 2 26 28
M  V30 33 1 27 28
M  V30 34 1 29 30
M  V30 35 2 29 31
M  V30 36 2 30 32
M  V30 37 1 31 33
M  V30 38 1 32 34
M  V30 39 2 33 34
M  V30 40 1 34 35
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 47 2 41 42
M  V30 48 1 41 43
M  V30 49 1 42 44
M  V30 50 1 43 45
M  V30 51 2 44 45
M  V30 52 1 46 47
M  V30 53 1 46 48
M  V30 54 1 47 49
M  V30 55 1 48 50
M  V30 56 1 49 51
M  V30 57 1 50 51
M  V30 58 1 51 52
M  V30 59 2 52 53
M  V30 60 1 52 54
M  V30 61 1 53 55
M  V30 62 2 54 56
M  V30 63 2 55 57
M  V30 64 1 56 57
M  V30 65 1 57 58
M  V30 66 1 58 59
M  V30 67 1 58 60
M  V30 68 1 59 61
M  V30 69 1 60 62
M  V30 70 1 61 63
M  V30 71 1 62 63
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>
2736508-60-2

> <cas.index.name>
1,2,4-Oxadiazole-5-carboxamide, 3-(1,1-dimethylethyl)-N-[(1R)-1-[2-methyl-4-[6-[6-[4-[[1-[4-(tetrahydro-2,4-dioxo-1(2H)-pyrimidinyl)phenyl]-4-piperidinyl]methyl]-1-piperazinyl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-

> <molecular.formula>
C47H54N12O4

> <molecular.weight>
851.01

> <density.predicted>
1.284±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
9.45±0.50    Most Acidic Temp: 25 °C

$$$$
