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

C23H20FN5O3S — CID 66576135

IUPAC4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccncc3)n2)c1
InChIInChI=1S/C23H20FN5O3S/c1-33(30,31)14-17-3-2-4-19(11-17)28-23-27-15-26-22(29-23)20-6-5-18(24)12-21(20)32-13-16-7-9-25-10-8-16/h2-12,15H,13-14H2,1H3,(H,26,27,28,29)
InChIKeyKCPFUIMVHNWHLG-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.94
Rot. Bonds8

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

4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 66576135) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID66576135
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC Name4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccncc3)n2)c1
InChIInChI=1S/C23H20FN5O3S/c1-33(30,31)14-17-3-2-4-19(11-17)28-23-27-15-26-22(29-23)20-6-5-18(24)12-21(20)32-13-16-7-9-25-10-8-16/h2-12,15H,13-14H2,1H3,(H,26,27,28,29)
InChIKeyKCPFUIMVHNWHLG-UHFFFAOYSA-N
XLogP3.94
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 66576135) is 4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccncc3)n2)c1.
What is the InChIKey of 4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is KCPFUIMVHNWHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-33(30,31)14-17-3-2-4-19(11-17)28-23-27-15-26-22(29-23)20-6-5-18(24)12-21(20)32-13-16-7-9-25-10-8-16/h2-12,15H,13-14H2,1H3,(H,26,27,28,29).
What are the key properties of 4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 465.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66576135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).