N-[4-[2-(2-Amino-5-pyrimidinyl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-meth...
C17H12ClFN6O3S
2752441-61-3 Copyright (C) 2025 ACS
 29 31  0  0  0  0  0  0  0  0999 V2000
    4.6200    4.0011    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1600    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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M  END
> <cas.rn>
2752441-61-3

> <ca.index.name>
3-Pyridinesulfonamide, N-[4-[2-(2-amino-5-pyrimidinyl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxy-

> <molecular.formula>
C17H12ClFN6O3S

> <smiles.canonical>
O=S(=O)(NC1=NC=CC(C#CC2=CN=C(N=C2)N)=C1F)C3=CC(Cl)=CN=C3OC

> <molecular.weight>
434.83

> <boiling.point.predicted>
686.763±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.645±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.583±0.10    Most Acidic Temp: 25 °C

$$$$
