3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine

C24H22FIN6O5S — CID 59717361

About 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine (PubChem CID 59717361) has the molecular formula C24H22FIN6O5S and a molecular weight of 652.45 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine
• PubChem CID: 59717361
• Molecular Formula: C24H22FIN6O5S
• Molecular Weight: 652.45 g/mol
• Exact Mass: 652.04
• IUPAC Name: 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(N)(=O)=O)c3)c12
• InChI: InChI=1S/C24H22FIN6O5S/c1-12-20-19(21(30(2)22(12)33)28-18-9-6-13(26)10-17(18)25)23(34)32(15-7-8-15)24(35)31(20)16-5-3-4-14(11-16)29-38(27,36)37/h3-6,9-11,15,28-29H,7-8H2,1-2H3,(H2,27,36,37)
• InChIKey: NSOYEOLWANTLJG-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 150.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.45
LogP ≤ 5	2.60
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 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine?

The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine (CID 59717361) is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NS(N)(=O)=O)c3)c12.

What is the InChIKey of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine?

The InChIKey is NSOYEOLWANTLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FIN6O5S/c1-12-20-19(21(30(2)22(12)33)28-18-9-6-13(26)10-17(18)25)23(34)32(15-7-8-15)24(35)31(20)16-5-3-4-14(11-16)29-38(27,36)37/h3-6,9-11,15,28-29H,7-8H2,1-2H3,(H2,27,36,37).

What are the key properties of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine?

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine has a molecular weight of 652.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-(sulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 59717361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).