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

C26H25FIN5O5S — CID 59717416

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

N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide (PubChem CID 59717416) has the molecular formula C26H25FIN5O5S and a molecular weight of 665.49 g/mol. Its IUPAC name is N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide
• PubChem CID: 59717416
• Molecular Formula: C26H25FIN5O5S
• Molecular Weight: 665.49 g/mol
• Exact Mass: 665.06
• IUPAC Name: N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)cc1
• InChI: InChI=1S/C26H25FIN5O5S/c1-4-39(37,38)30-16-6-8-17(9-7-16)32-22-14(2)24(34)31(3)23(29-20-12-5-15(28)13-19(20)27)21(22)25(35)33(26(32)36)18-10-11-18/h5-9,12-13,18,29-30H,4,10-11H2,1-3H3
• InChIKey: QMMMVXXWQVEZDW-UHFFFAOYSA-N
• XLogP: 3.74
• 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	3.74
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 N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide (CID 59717416) is N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide.

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

The canonical SMILES for N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)cc1.

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

The InChIKey is QMMMVXXWQVEZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FIN5O5S/c1-4-39(37,38)30-16-6-8-17(9-7-16)32-22-14(2)24(34)31(3)23(29-20-12-5-15(28)13-19(20)27)21(22)25(35)33(26(32)36)18-10-11-18/h5-9,12-13,18,29-30H,4,10-11H2,1-3H3.

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

N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide has a molecular weight of 665.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 59717416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).