4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine

C23H21FN6O2S — CID 71618465

IUPAC4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccccn3)n2)c1
InChIInChI=1S/C23H21FN6O2S/c1-33(25,31)14-16-5-4-7-18(11-16)29-23-28-15-27-22(30-23)20-9-8-17(24)12-21(20)32-13-19-6-2-3-10-26-19/h2-12,15,25H,13-14H2,1H3,(H,27,28,29,30)
InChIKeyDBAYHNCGOFKFSU-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.57
Rot. Bonds8

About 4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine

4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine (PubChem CID 71618465) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
PubChem CID71618465
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccccn3)n2)c1
InChIInChI=1S/C23H21FN6O2S/c1-33(25,31)14-16-5-4-7-18(11-16)29-23-28-15-27-22(30-23)20-9-8-17(24)12-21(20)32-13-19-6-2-3-10-26-19/h2-12,15,25H,13-14H2,1H3,(H,27,28,29,30)
InChIKeyDBAYHNCGOFKFSU-UHFFFAOYSA-N
XLogP4.57
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine (CID 71618465) is 4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine is [H]N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccccn3)n2)c1.
What is the InChIKey of 4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
The InChIKey is DBAYHNCGOFKFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c1-33(25,31)14-16-5-4-7-18(11-16)29-23-28-15-27-22(30-23)20-9-8-17(24)12-21(20)32-13-19-6-2-3-10-26-19/h2-12,15,25H,13-14H2,1H3,(H,27,28,29,30).
What are the key properties of 4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine has a molecular weight of 464.53 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 71618465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).