[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide

C23H21FIN5O5S — CID 118918598

About [3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide

[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (PubChem CID 118918598) has the molecular formula C23H21FIN5O5S and a molecular weight of 625.42 g/mol. Its IUPAC name is [3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: [3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 118918598
• Molecular Formula: C23H21FIN5O5S
• Molecular Weight: 625.42 g/mol
• Exact Mass: 625.03
• IUPAC Name: [3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C)c(=O)n(-c3cccc(CS(N)(=O)=O)c3)c12
• InChI: InChI=1S/C23H21FIN5O5S/c1-12-19-18(20(28(2)21(12)31)27-17-8-7-14(25)10-16(17)24)22(32)29(3)23(33)30(19)15-6-4-5-13(9-15)11-36(26,34)35/h4-10,27H,11H2,1-3H3,(H2,26,34,35)
• InChIKey: JFDRWHWJYBPPDH-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 138.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.42
LogP ≤ 5	1.97
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 [3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of [3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (CID 118918598) is [3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for [3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C)c(=O)n(-c3cccc(CS(N)(=O)=O)c3)c12.

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

The InChIKey is JFDRWHWJYBPPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FIN5O5S/c1-12-19-18(20(28(2)21(12)31)27-17-8-7-14(25)10-16(17)24)22(32)29(3)23(33)30(19)15-6-4-5-13(9-15)11-36(26,34)35/h4-10,27H,11H2,1-3H3,(H2,26,34,35).

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

[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 625.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118918598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).