2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide

C₂₅H₂₃FIN₅O₆S — CID 118665827

About 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide

2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide (PubChem CID 118665827) has the molecular formula C₂₅H₂₃FIN₅O₆S and a molecular weight of 667.46 g/mol. Its IUPAC name is 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide
• PubChem CID: 118665827
• Molecular Formula: C₂₅H₂₃FIN₅O₆S
• Molecular Weight: 667.46 g/mol
• Exact Mass: 667.04
• IUPAC Name: 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide
• SMILES: CNC(=O)C(C)S(=O)(=O)c1cccc(-n2c(=O)[nH]c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C25H23FIN5O6S/c1-12-20-19(21(31(4)24(12)35)29-18-9-8-14(27)10-17(18)26)23(34)30-25(36)32(20)15-6-5-7-16(11-15)39(37,38)13(2)22(33)28-3/h5-11,13,29H,1-4H3,(H,28,33)(H,30,34,36)
• InChIKey: KIPXWKSVDVYKFA-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 152.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.46
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
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 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide?

The IUPAC name of 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide (CID 118665827) is 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide.

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

The canonical SMILES for 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide is CNC(=O)C(C)S(=O)(=O)c1cccc(-n2c(=O)[nH]c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.

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

The InChIKey is KIPXWKSVDVYKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FIN5O6S/c1-12-20-19(21(31(4)24(12)35)29-18-9-8-14(27)10-17(18)26)23(34)30-25(36)32(20)15-6-5-7-16(11-15)39(37,38)13(2)22(33)28-3/h5-11,13,29H,1-4H3,(H,28,33)(H,30,34,36).

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

2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide has a molecular weight of 667.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]sulfonyl-N-methylpropanamide is sourced from PubChem (CID 118665827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118665827 — identifiers, structure, computed properties (public domain)

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