3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide

C22H26FIN6O5S — CID 166080907

About 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide

3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide (PubChem CID 166080907) has the molecular formula C22H26FIN6O5S and a molecular weight of 632.46 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide
• PubChem CID: 166080907
• Molecular Formula: C22H26FIN6O5S
• Molecular Weight: 632.46 g/mol
• Exact Mass: 632.07
• IUPAC Name: 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide
• SMILES: CNS(=O)(=O)N1CC(N2c3c(c(Nc4ccc(I)cc4F)n(C)c(=O)c3C)C(=O)N(C3CC3)C2O)C1
• InChI: InChI=1S/C22H26FIN6O5S/c1-11-18-17(19(27(3)20(11)31)26-16-7-4-12(24)8-15(16)23)21(32)30(13-5-6-13)22(33)29(18)14-9-28(10-14)36(34,35)25-2/h4,7-8,13-14,22,25-26,33H,5-6,9-10H2,1-3H3
• InChIKey: SDUDFVAFASDLNU-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 127.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.46
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
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-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide?

The IUPAC name of 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide (CID 166080907) is 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide.

What is the SMILES notation for 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide?

The canonical SMILES for 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide is CNS(=O)(=O)N1CC(N2c3c(c(Nc4ccc(I)cc4F)n(C)c(=O)c3C)C(=O)N(C3CC3)C2O)C1.

What is the InChIKey of 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide?

The InChIKey is SDUDFVAFASDLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FIN6O5S/c1-11-18-17(19(27(3)20(11)31)26-16-7-4-12(24)8-15(16)23)21(32)30(13-5-6-13)22(33)29(18)14-9-28(10-14)36(34,35)25-2/h4,7-8,13-14,22,25-26,33H,5-6,9-10H2,1-3H3.

What are the key properties of 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide?

3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide has a molecular weight of 632.46 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]-N-methylazetidine-1-sulfonamide is sourced from PubChem (CID 166080907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).