(3aα,5α,6aα)-Hexahydro-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl-7H-pyrro...
C18H22N8O2S
1445987-21-2 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 4.7474 4.0009 0.0 0
M  V30 2 C 3.9774 5.3347 0.0 0
M  V30 3 C 12.5670 4.0009 0.0 0
M  V30 4 N 13.3370 5.3347 0.0 0
M  V30 5 O 13.3370 2.6673 0.0 0
M  V30 6 O 18.4926 7.0098 0.0 0
M  V30 7 C 19.8996 6.3835 0.0 0
M  V30 8 C 2.4374 2.6673 0.0 0
M  V30 9 C 3.9774 2.6673 0.0 0
M  V30 10 C 1.6674 1.3336 0.0 0
M  V30 11 C 1.4069 3.8118 0.0 0
M  V30 12 N 4.7474 1.3336 0.0 0
M  V30 13 N 2.4374 0.0000 0.0 0
M  V30 14 N 0.1609 1.6538 0.0 0
M  V30 15 C 0.0000 3.1853 0.0 0
M  V30 16 C 3.9774 0.0000 0.0 0
M  V30 17 C 6.2874 4.0009 0.0 0 CFG=2
M  V30 18 C 7.1926 5.2468 0.0 0
M  V30 19 C 7.1926 2.7551 0.0 0
M  V30 20 C 8.6571 4.7709 0.0 0 CFG=2
M  V30 21 C 8.6571 3.2309 0.0 0 CFG=1
M  V30 22 C 10.1218 5.2468 0.0 0
M  V30 23 C 10.1218 2.7551 0.0 0
M  V30 24 N 11.0270 4.0009 0.0 0
M  V30 25 C 14.8770 5.3347 0.0 0
M  V30 26 N 15.7822 6.5806 0.0 0
M  V30 27 S 15.7822 4.0887 0.0 0
M  V30 28 C 17.2468 6.1047 0.0 0
M  V30 29 N 17.2468 4.5647 0.0 0
M  V30 30 H 8.6571 6.3109 0.0 0
M  V30 31 H 8.6571 1.6909 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 9
M  V30 3 1 17 1 CFG=1
M  V30 4 1 3 4
M  V30 5 2 3 5
M  V30 6 1 3 24
M  V30 7 1 4 25
M  V30 8 1 6 7
M  V30 9 1 6 28
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 1 8 11
M  V30 13 1 9 12
M  V30 14 2 10 13
M  V30 15 1 10 14
M  V30 16 2 11 15
M  V30 17 2 12 16
M  V30 18 1 13 16
M  V30 19 1 14 15
M  V30 20 1 17 18
M  V30 21 1 17 19
M  V30 22 1 18 20
M  V30 23 1 19 21
M  V30 24 1 20 21
M  V30 25 1 20 22
M  V30 26 1 20 30 CFG=1
M  V30 27 1 21 23
M  V30 28 1 21 31 CFG=1
M  V30 29 1 22 24
M  V30 30 1 23 24
M  V30 31 2 25 26
M  V30 32 1 25 27
M  V30 33 1 26 28
M  V30 34 1 27 29
M  V30 35 2 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEREL1 ATOMS=(3 17 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1445987-21-2

> <cas.index.name>
Cyclopenta[c]pyrrole-2(1H)-carboxamide, hexahydro-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-, (3aα,5α,6aα)-

> <molecular.formula>
C18H22N8O2S

> <molecular.weight>
414.49

> <density.predicted>
1.507±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.81±0.40    Most Acidic Temp: 25 °C

$$$$
