3-[[2,5-Dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-piperidiny...
C29H37N7O5S
1320346-97-1 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 12.0033 6.1601 0.0 0
M  V30 2 N 9.3358 4.6201 0.0 0
M  V30 3 C 8.0022 3.8501 0.0 0
M  V30 4 C 6.6685 4.6201 0.0 0 CFG=1
M  V30 5 N 6.6685 6.1601 0.0 0
M  V30 6 C 5.3348 3.8501 0.0 0
M  V30 7 S 5.3348 6.9302 0.0 0 VAL=6
M  V30 8 O 5.3348 2.3101 0.0 0
M  V30 9 O 4.0010 4.6201 0.0 0
M  V30 10 O 4.5648 5.5965 0.0 0
M  V30 11 O 6.1048 8.2638 0.0 0
M  V30 12 C 12.0033 0.0000 0.0 0
M  V30 13 O 0.0000 10.0102 0.0 0
M  V30 14 C 0.0000 11.5503 0.0 0
M  V30 15 C 13.3370 3.8501 0.0 0
M  V30 16 C 12.0033 4.6201 0.0 0
M  V30 17 N 13.3370 2.3101 0.0 0
M  V30 18 C 10.6697 3.8501 0.0 0
M  V30 19 C 12.0033 1.5400 0.0 0
M  V30 20 N 10.6697 2.3101 0.0 0
M  V30 21 N 14.6708 4.6201 0.0 0
M  V30 22 C 14.6708 6.1601 0.0 0
M  V30 23 C 16.0045 3.8501 0.0 0
M  V30 24 C 16.0045 6.9302 0.0 0
M  V30 25 C 17.3382 4.6201 0.0 0
M  V30 26 C 17.3382 6.1601 0.0 0
M  V30 27 C 18.6718 6.9302 0.0 0
M  V30 28 N 20.0057 6.1601 0.0 0
M  V30 29 C 18.6718 8.4702 0.0 0
M  V30 30 C 21.3393 6.9302 0.0 0
M  V30 31 C 20.0057 9.2402 0.0 0
M  V30 32 C 21.3393 8.4702 0.0 0
M  V30 33 N 22.6730 6.1601 0.0 0
M  V30 34 C 22.6730 9.2402 0.0 0
M  V30 35 C 24.0067 6.9302 0.0 0
M  V30 36 C 24.0067 8.4702 0.0 0
M  V30 37 C 4.0010 7.7002 0.0 0
M  V30 38 C 4.0010 9.2402 0.0 0
M  V30 39 C 2.6673 6.9302 0.0 0
M  V30 40 C 2.6673 10.0102 0.0 0
M  V30 41 C 1.3337 7.7002 0.0 0
M  V30 42 C 1.3337 9.2402 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 16
M  V30 2 1 2 3
M  V30 3 1 2 18
M  V30 4 1 3 4
M  V30 5 1 4 5 CFG=1
M  V30 6 1 4 6
M  V30 7 1 5 7
M  V30 8 1 6 8
M  V30 9 2 6 9
M  V30 10 2 7 10
M  V30 11 2 7 11
M  V30 12 1 7 37
M  V30 13 1 12 19
M  V30 14 1 13 14
M  V30 15 1 13 42
M  V30 16 1 15 16
M  V30 17 2 15 17
M  V30 18 1 15 21
M  V30 19 2 16 18
M  V30 20 1 17 19
M  V30 21 1 18 20
M  V30 22 2 19 20
M  V30 23 1 21 22
M  V30 24 1 21 23
M  V30 25 1 22 24
M  V30 26 1 23 25
M  V30 27 1 24 26
M  V30 28 1 25 26
M  V30 29 1 26 27
M  V30 30 1 27 28
M  V30 31 2 27 29
M  V30 32 1 28 30
M  V30 33 1 29 31
M  V30 34 1 30 32
M  V30 35 2 30 33
M  V30 36 2 31 32
M  V30 37 1 32 34
M  V30 38 1 33 35
M  V30 39 1 34 36
M  V30 40 1 35 36
M  V30 41 2 37 38
M  V30 42 1 37 39
M  V30 43 1 38 40
M  V30 44 2 39 41
M  V30 45 2 40 42
M  V30 46 1 41 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1320346-97-1

> <cas.index.name>
L-Alanine, 3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-piperidinyl]-4-pyrimidinyl]amino]-N-[(4-methoxyphenyl)sulfonyl]-

> <molecular.formula>
C29H37N7O5S

> <molecular.weight>
595.72

> <boiling.point.predicted>
894.7±75.0 °C    Press: 760 Torr

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

> <pka.predicted>
2.86±0.10    Most Acidic Temp: 25 °C

$$$$
