4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide

C25H23FIN5O5S — CID 58591148

About 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide

4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide (PubChem CID 58591148) has the molecular formula C25H23FIN5O5S and a molecular weight of 651.46 g/mol. Its IUPAC name is 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide
• PubChem CID: 58591148
• Molecular Formula: C25H23FIN5O5S
• Molecular Weight: 651.46 g/mol
• Exact Mass: 651.04
• IUPAC Name: 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide
• SMILES: Cc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)ccc1S(N)(=O)=O
• InChI: InChI=1S/C25H23FIN5O5S/c1-12-10-16(7-9-19(12)38(28,36)37)31-21-13(2)23(33)30(3)22(29-18-8-4-14(27)11-17(18)26)20(21)24(34)32(25(31)35)15-5-6-15/h4,7-11,15,29H,5-6H2,1-3H3,(H2,28,36,37)
• InChIKey: KMOKLAKMNZYTAA-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 138.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.46
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide?

The IUPAC name of 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide (CID 58591148) is 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide.

What is the SMILES notation for 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide?

The canonical SMILES for 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide is Cc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)ccc1S(N)(=O)=O.

What is the InChIKey of 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide?

The InChIKey is KMOKLAKMNZYTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FIN5O5S/c1-12-10-16(7-9-19(12)38(28,36)37)31-21-13(2)23(33)30(3)22(29-18-8-4-14(27)11-17(18)26)20(21)24(34)32(25(31)35)15-5-6-15/h4,7-11,15,29H,5-6H2,1-3H3,(H2,28,36,37).

What are the key properties of 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide?

4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide has a molecular weight of 651.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 58591148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).