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

C25H21F3N4O2S — CID 71515898

IUPAC5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H21F3N4O2S/c1-35(29,33)15-17-3-2-4-20(11-17)31-25-30-13-22(28)24(32-25)21-10-9-19(27)12-23(21)34-14-16-5-7-18(26)8-6-16/h2-13,29H,14-15H2,1H3,(H,30,31,32)
InChIKeyZVYXVPZGGHYOJL-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.06
Rot. Bonds8

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

5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 71515898) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is 5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
PubChem CID71515898
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Name5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H21F3N4O2S/c1-35(29,33)15-17-3-2-4-20(11-17)31-25-30-13-22(28)24(32-25)21-10-9-19(27)12-23(21)34-14-16-5-7-18(26)8-6-16/h2-13,29H,14-15H2,1H3,(H,30,31,32)
InChIKeyZVYXVPZGGHYOJL-UHFFFAOYSA-N
XLogP6.06
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (CID 71515898) is 5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccc(F)cc3)n2)c1.
What is the InChIKey of 5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is ZVYXVPZGGHYOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c1-35(29,33)15-17-3-2-4-20(11-17)31-25-30-13-22(28)24(32-25)21-10-9-19(27)12-23(21)34-14-16-5-7-18(26)8-6-16/h2-13,29H,14-15H2,1H3,(H,30,31,32).
What are the key properties of 5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 498.53 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[4-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71515898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).