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

C26H25FIN5O5 — CID 59717358

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

N-[3-[5-(2-fluoro-4-iodoanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 59717358) has the molecular formula C26H25FIN5O5 and a molecular weight of 633.42 g/mol. Its IUPAC name is N-[3-[5-(2-fluoro-4-iodoanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-fluoro-4-iodoanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• PubChem CID: 59717358
• Molecular Formula: C26H25FIN5O5
• Molecular Weight: 633.42 g/mol
• Exact Mass: 633.09
• IUPAC Name: N-[3-[5-(2-fluoro-4-iodoanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-n2c(=O)n(CCCO)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C26H25FIN5O5/c1-14-22-21(23(31(3)24(14)36)30-20-9-8-16(28)12-19(20)27)25(37)32(10-5-11-34)26(38)33(22)18-7-4-6-17(13-18)29-15(2)35/h4,6-9,12-13,30,34H,5,10-11H2,1-3H3,(H,29,35)
• InChIKey: OEJXKTLMALFLJK-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.42
LogP ≤ 5	2.99
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 N-[3-[5-(2-fluoro-4-iodoanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 59717358) is N-[3-[5-(2-fluoro-4-iodoanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[5-(2-fluoro-4-iodoanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(=O)n(CCCO)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.

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

The InChIKey is OEJXKTLMALFLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FIN5O5/c1-14-22-21(23(31(3)24(14)36)30-20-9-8-16(28)12-19(20)27)25(37)32(10-5-11-34)26(38)33(22)18-7-4-6-17(13-18)29-15(2)35/h4,6-9,12-13,30,34H,5,10-11H2,1-3H3,(H,29,35).

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

N-[3-[5-(2-fluoro-4-iodoanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 633.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-fluoro-4-iodoanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 59717358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).