3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione

C26H26FIN4O5S — CID 146528033

About 3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione

3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione (PubChem CID 146528033) has the molecular formula C26H26FIN4O5S and a molecular weight of 652.49 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione
• PubChem CID: 146528033
• Molecular Formula: C26H26FIN4O5S
• Molecular Weight: 652.49 g/mol
• Exact Mass: 652.07
• IUPAC Name: 3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione
• SMILES: CCS(=O)(=O)c1cccc(N2c3c(c(Nc4ccc(I)cc4F)n(C)c(=O)c3C)C(=O)N(C3CC3)C2O)c1
• InChI: InChI=1S/C26H26FIN4O5S/c1-4-38(36,37)18-7-5-6-17(13-18)31-22-14(2)24(33)30(3)23(29-20-11-8-15(28)12-19(20)27)21(22)25(34)32(26(31)35)16-9-10-16/h5-8,11-13,16,26,29,35H,4,9-10H2,1-3H3
• InChIKey: ALSTZTPRYXLWNS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 111.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.49
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione?

The IUPAC name of 3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione (CID 146528033) is 3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione.

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

The canonical SMILES for 3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione is CCS(=O)(=O)c1cccc(N2c3c(c(Nc4ccc(I)cc4F)n(C)c(=O)c3C)C(=O)N(C3CC3)C2O)c1.

What is the InChIKey of 3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione?

The InChIKey is ALSTZTPRYXLWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FIN4O5S/c1-4-38(36,37)18-7-5-6-17(13-18)31-22-14(2)24(33)30(3)23(29-20-11-8-15(28)12-19(20)27)21(22)25(34)32(26(31)35)16-9-10-16/h5-8,11-13,16,26,29,35H,4,9-10H2,1-3H3.

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

3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione has a molecular weight of 652.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 146528033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).