5-Chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethox...
C33H42ClN5O4S
2196186-84-0 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 14.6303 8.0023 0.0 0
M  V30 2 O 11.5503 2.6673 0.0 0
M  V30 3 C 12.3203 1.3337 0.0 0
M  V30 4 C 11.5503 0.0000 0.0 0
M  V30 5 C 13.8603 1.3337 0.0 0
M  V30 6 N 10.0102 5.3348 0.0 0
M  V30 7 N 5.3901 8.0023 0.0 0
M  V30 8 Cl 6.9302 10.6697 0.0 0
M  V30 9 S 2.3101 8.0023 0.0 0 VAL=6
M  V30 10 C 1.5400 9.3360 0.0 0
M  V30 11 O 3.6437 8.7723 0.0 0
M  V30 12 O 0.9764 7.2323 0.0 0
M  V30 13 C 2.3101 10.6697 0.0 0
M  V30 14 C 0.0000 9.3360 0.0 0
M  V30 15 C 14.6303 5.3348 0.0 0
M  V30 16 C 13.8603 4.0012 0.0 0
M  V30 17 C 13.8603 6.6685 0.0 0
M  V30 18 C 12.3203 4.0012 0.0 0
M  V30 19 C 12.3203 6.6685 0.0 0
M  V30 20 C 11.5503 5.3348 0.0 0
M  V30 21 C 16.1704 5.3348 0.0 0
M  V30 22 C 16.9404 4.0012 0.0 0
M  V30 23 C 16.9404 6.6685 0.0 0
M  V30 24 C 18.4804 4.0012 0.0 0
M  V30 25 C 18.4804 6.6685 0.0 0
M  V30 26 N 19.2504 5.3348 0.0 0
M  V30 27 C 20.7905 5.3348 0.0 0
M  V30 28 C 21.5605 6.6685 0.0 0
M  V30 29 C 21.5605 4.0012 0.0 0
M  V30 30 C 23.1005 6.6685 0.0 0
M  V30 31 C 23.1005 4.0012 0.0 0
M  V30 32 O 23.8705 5.3348 0.0 0
M  V30 33 C 9.2402 6.6685 0.0 0
M  V30 34 N 7.7002 6.6685 0.0 0
M  V30 35 N 10.0102 8.0023 0.0 0
M  V30 36 C 6.9302 8.0023 0.0 0
M  V30 37 C 9.2402 9.3360 0.0 0
M  V30 38 C 7.7002 9.3360 0.0 0
M  V30 39 C 4.6201 6.6685 0.0 0
M  V30 40 C 3.0801 6.6685 0.0 0
M  V30 41 C 5.3901 5.3348 0.0 0
M  V30 42 C 2.3101 5.3348 0.0 0
M  V30 43 C 4.6201 4.0012 0.0 0
M  V30 44 C 3.0801 4.0012 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 17
M  V30 2 1 2 3
M  V30 3 1 2 18
M  V30 4 1 3 4
M  V30 5 1 3 5
M  V30 6 1 6 20
M  V30 7 1 6 33
M  V30 8 1 7 36
M  V30 9 1 7 39
M  V30 10 1 8 38
M  V30 11 1 9 10
M  V30 12 2 9 11
M  V30 13 2 9 12
M  V30 14 1 9 40
M  V30 15 1 10 13
M  V30 16 1 10 14
M  V30 17 2 15 16
M  V30 18 1 15 17
M  V30 19 1 15 21
M  V30 20 1 16 18
M  V30 21 2 17 19
M  V30 22 2 18 20
M  V30 23 1 19 20
M  V30 24 1 21 22
M  V30 25 2 21 23
M  V30 26 1 22 24
M  V30 27 1 23 25
M  V30 28 1 24 26
M  V30 29 1 25 26
M  V30 30 1 26 27
M  V30 31 1 27 28
M  V30 32 1 27 29
M  V30 33 1 28 30
M  V30 34 1 29 31
M  V30 35 1 30 32
M  V30 36 1 31 32
M  V30 37 1 33 34
M  V30 38 2 33 35
M  V30 39 2 34 36
M  V30 40 1 35 37
M  V30 41 1 36 38
M  V30 42 2 37 38
M  V30 43 2 39 40
M  V30 44 1 39 41
M  V30 45 1 40 42
M  V30 46 2 41 43
M  V30 47 2 42 44
M  V30 48 1 43 44
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
2196186-84-0

> <cas.index.name>
2,4-Pyrimidinediamine, 5-chloro-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-N2-[5-methyl-2-(1-methylethoxy)-4-[1,2,3,6-tetrahydro-1-(tetrahydro-2H-pyran-4-yl)-4-pyridinyl]phenyl]-

> <molecular.formula>
C33H42ClN5O4S

> <molecular.weight>
640.24

> <boiling.point.predicted>
787.4±70.0 °C    Press: 760 Torr

> <density.predicted>
1.271±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
7.96±0.40    Most Basic Temp: 25 °C

$$$$
