4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile

C29H28FN5O4S — CID 138697759

About 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile

4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile (PubChem CID 138697759) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile
• PubChem CID: 138697759
• Molecular Formula: C29H28FN5O4S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.18
• IUPAC Name: 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1C(CC)c1ccnc(C#N)c1
• InChI: InChI=1S/C29H28FN5O4S/c1-4-6-7-25-34-28(36)26(29(37)35(25)24(5-2)20-12-14-32-21(16-20)17-31)40(38,39)22-10-8-19(9-11-22)23-13-15-33-27(30)18(23)3/h8-16,24,36H,4-7H2,1-3H3
• InChIKey: OKALWHNNSIGICN-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 138.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile?

The IUPAC name of 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile (CID 138697759) is 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1C(CC)c1ccnc(C#N)c1.

What is the InChIKey of 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile?

The InChIKey is OKALWHNNSIGICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-4-6-7-25-34-28(36)26(29(37)35(25)24(5-2)20-12-14-32-21(16-20)17-31)40(38,39)22-10-8-19(9-11-22)23-13-15-33-27(30)18(23)3/h8-16,24,36H,4-7H2,1-3H3.

What are the key properties of 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile?

4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile has a molecular weight of 561.64 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile is sourced from PubChem (CID 138697759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).