1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one

C32H28FN5O6S — CID 138651432

About 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one (PubChem CID 138651432) has the molecular formula C32H28FN5O6S and a molecular weight of 629.67 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
• PubChem CID: 138651432
• Molecular Formula: C32H28FN5O6S
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.17
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
• SMILES: Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2ccncn2)c2ccccc2)n1
• InChI: InChI=1S/C32H28FN5O6S/c1-21-13-27(24-15-26(33)31(39)38(17-24)16-22-7-8-29-30(14-22)44-20-43-29)37-32(36-21)45(40,41)12-10-28(23-5-3-2-4-6-23)42-18-25-9-11-34-19-35-25/h2-9,11,13-15,17,19,28H,10,12,16,18,20H2,1H3
• InChIKey: KGTUDVULKIWDBZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 135.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one (CID 138651432) is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2ccncn2)c2ccccc2)n1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?

The InChIKey is KGTUDVULKIWDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O6S/c1-21-13-27(24-15-26(33)31(39)38(17-24)16-22-7-8-29-30(14-22)44-20-43-29)37-32(36-21)45(40,41)12-10-28(23-5-3-2-4-6-23)42-18-25-9-11-34-19-35-25/h2-9,11,13-15,17,19,28H,10,12,16,18,20H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?

1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one has a molecular weight of 629.67 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 138651432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).