5-[[9-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-...
C44H47N9O6
2864408-92-2 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  59 66 0 0 1
M  V30 BEGIN ATOM
M  V30 1 N 7.6984 7.9832 0.0 0
M  V30 2 C 16.6829 4.3466 0.0 0
M  V30 3 C 18.0166 3.5765 0.0 0
M  V30 4 O 16.6829 5.8866 0.0 0
M  V30 5 C 19.3502 4.3466 0.0 0
M  V30 6 C 20.6839 3.5765 0.0 0
M  V30 7 C 22.0177 4.3466 0.0 0
M  V30 8 C 23.3514 3.5765 0.0 0
M  V30 9 C 24.6850 4.3466 0.0 0
M  V30 10 C 26.0187 3.5765 0.0 0
M  V30 11 C 27.3525 4.3466 0.0 0
M  V30 12 N 28.6861 3.5765 0.0 0
M  V30 13 O 2.7844 4.2206 0.0 0
M  V30 14 O 34.6277 2.4060 0.0 0
M  V30 15 O 34.6277 7.8270 0.0 0
M  V30 16 O 36.5971 7.7839 0.0 0
M  V30 17 O 41.2172 5.1166 0.0 0
M  V30 18 C 11.1870 5.8781 0.0 0
M  V30 19 N 11.3481 4.3466 0.0 0
M  V30 20 C 9.6807 6.1983 0.0 0
M  V30 21 N 12.2176 7.0225 0.0 0
M  V30 22 N 9.9412 3.7201 0.0 0
M  V30 23 C 8.9107 4.8646 0.0 0
M  V30 24 C 9.2049 7.6628 0.0 0
M  V30 25 C 11.7416 8.4872 0.0 0
M  V30 26 N 10.2353 8.8074 0.0 0
M  V30 27 C 12.6818 3.5765 0.0 0 CFG=2
M  V30 28 C 14.0154 4.3466 0.0 0
M  V30 29 C 12.6818 2.0365 0.0 0
M  V30 30 N 15.3491 3.5765 0.0 0
M  V30 31 C 14.0154 1.2665 0.0 0
M  V30 32 C 15.3491 2.0365 0.0 0
M  V30 33 C 7.3792 4.7035 0.0 0
M  V30 34 C 6.7527 3.2967 0.0 0
M  V30 35 C 6.4739 5.9496 0.0 0
M  V30 36 C 5.2211 3.1358 0.0 0
M  V30 37 C 4.9422 5.7885 0.0 0
M  V30 38 C 4.3159 4.3817 0.0 0
M  V30 39 C 2.1580 2.8138 0.0 0
M  V30 40 C 3.0631 1.5679 0.0 0
M  V30 41 C 0.6263 2.6528 0.0 0
M  V30 42 C 2.4368 0.1609 0.0 0
M  V30 43 C 0.0000 1.2459 0.0 0
M  V30 44 C 0.9052 0.0000 0.0 0
M  V30 45 C 30.0198 4.3466 0.0 0
M  V30 46 C 31.3535 3.5765 0.0 0
M  V30 47 C 30.0198 5.8866 0.0 0
M  V30 48 C 32.6873 4.3466 0.0 0
M  V30 49 C 31.3535 6.6566 0.0 0
M  V30 50 C 32.6873 5.8866 0.0 0
M  V30 51 C 34.1518 3.8705 0.0 0
M  V30 52 C 34.1518 6.3624 0.0 0
M  V30 53 N 35.0571 5.1166 0.0 0
M  V30 54 C 36.5971 5.1166 0.0 0 CFG=3
M  V30 55 C 37.3671 6.4502 0.0 0
M  V30 56 C 37.3671 3.7828 0.0 0
M  V30 57 N 38.9071 6.4502 0.0 0
M  V30 58 C 38.9071 3.7828 0.0 0
M  V30 59 C 39.6771 5.1166 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 24
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 2 30
M  V30 5 1 3 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 45
M  V30 14 1 13 38
M  V30 15 1 13 39
M  V30 16 2 14 51
M  V30 17 2 15 52
M  V30 18 2 16 55
M  V30 19 2 17 59
M  V30 20 1 18 19
M  V30 21 1 18 20
M  V30 22 2 18 21
M  V30 23 1 19 22
M  V30 24 1 27 19 CFG=1
M  V30 25 1 20 23
M  V30 26 2 20 24
M  V30 27 1 21 25
M  V30 28 2 22 23
M  V30 29 1 23 33
M  V30 30 1 24 26
M  V30 31 2 25 26
M  V30 32 1 27 28
M  V30 33 1 27 29
M  V30 34 1 28 30
M  V30 35 1 29 31
M  V30 36 1 30 32
M  V30 37 1 31 32
M  V30 38 2 33 34
M  V30 39 1 33 35
M  V30 40 1 34 36
M  V30 41 2 35 37
M  V30 42 2 36 38
M  V30 43 1 37 38
M  V30 44 2 39 40
M  V30 45 1 39 41
M  V30 46 1 40 42
M  V30 47 2 41 43
M  V30 48 2 42 44
M  V30 49 1 43 44
M  V30 50 1 45 46
M  V30 51 2 45 47
M  V30 52 2 46 48
M  V30 53 1 47 49
M  V30 54 1 48 50
M  V30 55 1 48 51
M  V30 56 2 49 50
M  V30 57 1 50 52
M  V30 58 1 51 53
M  V30 59 1 52 53
M  V30 60 1 53 54
M  V30 61 1 54 55
M  V30 62 1 54 56
M  V30 63 1 55 57
M  V30 64 1 56 58
M  V30 65 1 57 59
M  V30 66 1 58 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2864408-92-2

> <cas.index.name>
1H-Isoindole-1,3(2H)-dione, 5-[[9-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-9-oxononyl]amino]-2-(2,6-dioxo-3-piperidinyl)-

> <molecular.formula>
C44H47N9O6

> <molecular.weight>
797.90

> <boiling.point.predicted>
1045.8±65.0 °C    Press: 760 Torr

> <density.predicted>
1.43±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
10.81±0.40    Most Acidic Temp: 25 °C

$$$$
