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

C24H20F2N4O3S — CID 71509179

IUPAC5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3cccnc3)n2)c1
InChIInChI=1S/C24H20F2N4O3S/c1-34(31,32)15-16-4-2-6-19(10-16)29-24-28-13-21(26)23(30-24)20-8-7-18(25)11-22(20)33-14-17-5-3-9-27-12-17/h2-13H,14-15H2,1H3,(H,28,29,30)
InChIKeyMGXKAHPLKWGLOL-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.68
Rot. Bonds8

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

5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 71509179) has the molecular formula C24H20F2N4O3S and a molecular weight of 482.51 g/mol. Its IUPAC name is 5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
PubChem CID71509179
Molecular FormulaC24H20F2N4O3S
Molecular Weight482.51 g/mol
Exact Mass482.12
IUPAC Name5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3cccnc3)n2)c1
InChIInChI=1S/C24H20F2N4O3S/c1-34(31,32)15-16-4-2-6-19(10-16)29-24-28-13-21(26)23(30-24)20-8-7-18(25)11-22(20)33-14-17-5-3-9-27-12-17/h2-13H,14-15H2,1H3,(H,28,29,30)
InChIKeyMGXKAHPLKWGLOL-UHFFFAOYSA-N
XLogP4.68
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine (CID 71509179) is 5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine is CS(=O)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3cccnc3)n2)c1.
What is the InChIKey of 5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is MGXKAHPLKWGLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O3S/c1-34(31,32)15-16-4-2-6-19(10-16)29-24-28-13-21(26)23(30-24)20-8-7-18(25)11-22(20)33-14-17-5-3-9-27-12-17/h2-13H,14-15H2,1H3,(H,28,29,30).
What are the key properties of 5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 482.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71509179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).