[2,4′-Bipyridine]-2′,6-diamine, N2′-(trans-4-aminocyclohexyl)-5′-chloro-N6-[(...
C23H25ClFN5
1263369-28-3 Copyright (C) 2025 ACS
 30 33  0  0  0  0  0  0  0  0999 V2000
   10.6697    5.3901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    2.3101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3382    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
 19  4  1  1  0  0  0
  5 28  1  0  0  0  0
 24  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <cas.rn>
1263369-28-3

> <ca.index.name>
[2,4′-Bipyridine]-2′,6-diamine, N2′-(trans-4-aminocyclohexyl)-5′-chloro-N6-[(3-fluorophenyl)methyl]-

> <molecular.formula>
C23H25ClFN5

> <smiles.canonical>
FC1=CC=CC(=C1)CNC2=NC(=CC=C2)C3=CC(=NC=C3Cl)NC4CCC(N)CC4

> <smiles.isomeric>
ClC1=C(C=2N=C(NCC3=CC(F)=CC=C3)C=CC2)C=C(N[C@H]4CC[C@H](N)CC4)N=C1

> <molecular.weight>
425.93

> <boiling.point.predicted>
603.052±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.302±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.400±0.70    Most Basic Temp: 25 °C

$$$$
