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

C23H19F2N5O3S — CID 66576054

IUPAC4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccnc(F)c3)n2)c1
InChIInChI=1S/C23H19F2N5O3S/c1-34(31,32)13-16-3-2-4-18(9-16)29-23-28-14-27-22(30-23)19-6-5-17(24)11-20(19)33-12-15-7-8-26-21(25)10-15/h2-11,14H,12-13H2,1H3,(H,27,28,29,30)
InChIKeyDTTGEKGDXFLMIL-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.08
Rot. Bonds8

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

4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 66576054) has the molecular formula C23H19F2N5O3S and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID66576054
Molecular FormulaC23H19F2N5O3S
Molecular Weight483.50 g/mol
Exact Mass483.12
IUPAC Name4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccnc(F)c3)n2)c1
InChIInChI=1S/C23H19F2N5O3S/c1-34(31,32)13-16-3-2-4-18(9-16)29-23-28-14-27-22(30-23)19-6-5-17(24)11-20(19)33-12-15-7-8-26-21(25)10-15/h2-11,14H,12-13H2,1H3,(H,27,28,29,30)
InChIKeyDTTGEKGDXFLMIL-UHFFFAOYSA-N
XLogP4.08
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 66576054) is 4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3ccnc(F)c3)n2)c1.
What is the InChIKey of 4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is DTTGEKGDXFLMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O3S/c1-34(31,32)13-16-3-2-4-18(9-16)29-23-28-14-27-22(30-23)19-6-5-17(24)11-20(19)33-12-15-7-8-26-21(25)10-15/h2-11,14H,12-13H2,1H3,(H,27,28,29,30).
What are the key properties of 4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-[4-fluoro-2-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 483.50 g/mol, XLogP of 4.08, 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-[(2-fluoro-4-pyridinyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66576054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).