5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine

C25H20F3N3O3S — CID 86729616

IUPAC5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(OCc4ccc(F)cc4)cc3F)n2)c1
InChIInChI=1S/C25H20F3N3O3S/c1-35(32,33)15-17-3-2-4-19(11-17)30-25-29-13-23(28)24(31-25)21-10-9-20(12-22(21)27)34-14-16-5-7-18(26)8-6-16/h2-13H,14-15H2,1H3,(H,29,30,31)
InChIKeyQQLXTXJWLNJWNO-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.43
Rot. Bonds8

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

5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 86729616) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
PubChem CID86729616
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(OCc4ccc(F)cc4)cc3F)n2)c1
InChIInChI=1S/C25H20F3N3O3S/c1-35(32,33)15-17-3-2-4-19(11-17)30-25-29-13-23(28)24(31-25)21-10-9-20(12-22(21)27)34-14-16-5-7-18(26)8-6-16/h2-13H,14-15H2,1H3,(H,29,30,31)
InChIKeyQQLXTXJWLNJWNO-UHFFFAOYSA-N
XLogP5.43
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine (CID 86729616) is 5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine is CS(=O)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(OCc4ccc(F)cc4)cc3F)n2)c1.
What is the InChIKey of 5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is QQLXTXJWLNJWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-35(32,33)15-17-3-2-4-19(11-17)30-25-29-13-23(28)24(31-25)21-10-9-20(12-22(21)27)34-14-16-5-7-18(26)8-6-16/h2-13H,14-15H2,1H3,(H,29,30,31).
What are the key properties of 5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 499.51 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 86729616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).