1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide

C26H25FIN5O5S — CID 166081073

About 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide

1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 166081073) has the molecular formula C26H25FIN5O5S and a molecular weight of 665.49 g/mol. Its IUPAC name is 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 166081073
• Molecular Formula: C26H25FIN5O5S
• Molecular Weight: 665.49 g/mol
• Exact Mass: 665.06
• IUPAC Name: 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide
• SMILES: CNS(=O)(=O)Cc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C26H25FIN5O5S/c1-14-22-21(23(31(3)24(14)34)30-20-10-7-16(28)12-19(20)27)25(35)33(17-8-9-17)26(36)32(22)18-6-4-5-15(11-18)13-39(37,38)29-2/h4-7,10-12,17,29-30H,8-9,13H2,1-3H3
• InChIKey: ONPZWXAQZALGKL-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 124.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.49
LogP ≤ 5	3.03
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 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide (CID 166081073) is 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.

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

The InChIKey is ONPZWXAQZALGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FIN5O5S/c1-14-22-21(23(31(3)24(14)34)30-20-10-7-16(28)12-19(20)27)25(35)33(17-8-9-17)26(36)32(22)18-6-4-5-15(11-18)13-39(37,38)29-2/h4-7,10-12,17,29-30H,8-9,13H2,1-3H3.

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

1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 665.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166081073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).