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

C25H24FIN6O5S — CID 154700547

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

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 154700547) has the molecular formula C25H24FIN6O5S and a molecular weight of 666.47 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 154700547
• Molecular Formula: C25H24FIN6O5S
• Molecular Weight: 666.47 g/mol
• Exact Mass: 666.06
• IUPAC Name: 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
• SMILES: CNS(=O)(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C25H24FIN6O5S/c1-13-21-20(22(31(3)23(13)34)29-19-10-7-14(27)11-18(19)26)24(35)33(16-8-9-16)25(36)32(21)17-6-4-5-15(12-17)30-39(37,38)28-2/h4-7,10-12,16,28-30H,8-9H2,1-3H3
• InChIKey: DNNMBAWCLGMMRJ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 136.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.47
LogP ≤ 5	2.86
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-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione (CID 154700547) is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione.

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

The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione is CNS(=O)(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.

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

The InChIKey is DNNMBAWCLGMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FIN6O5S/c1-13-21-20(22(31(3)23(13)34)29-19-10-7-14(27)11-18(19)26)24(35)33(16-8-9-16)25(36)32(21)17-6-4-5-15(12-17)30-39(37,38)28-2/h4-7,10-12,16,28-30H,8-9H2,1-3H3.

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

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 666.47 g/mol, XLogP of 2.86, 7 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-1-[3-(methylsulfamoylamino)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 154700547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).