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

C28H27F2IN6O4 — CID 129129589

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

N-[5-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-fluorophenyl]-2-(dimethylamino)acetamide (PubChem CID 129129589) has the molecular formula C28H27F2IN6O4 and a molecular weight of 676.46 g/mol. Its IUPAC name is N-[5-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-fluorophenyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[5-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-fluorophenyl]-2-(dimethylamino)acetamide
• PubChem CID: 129129589
• Molecular Formula: C28H27F2IN6O4
• Molecular Weight: 676.46 g/mol
• Exact Mass: 676.11
• IUPAC Name: N-[5-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-fluorophenyl]-2-(dimethylamino)acetamide
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(F)c(NC(=O)CN(C)C)c3)c12
• InChI: InChI=1S/C28H27F2IN6O4/c1-14-24-23(25(35(4)26(14)39)33-20-10-5-15(31)11-19(20)30)27(40)37(16-6-7-16)28(41)36(24)17-8-9-18(29)21(12-17)32-22(38)13-34(2)3/h5,8-12,16,33H,6-7,13H2,1-4H3,(H,32,38)
• InChIKey: YYQZERHSJSFAIS-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 110.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.46
LogP ≤ 5	3.62
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-[5-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-fluorophenyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[5-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-fluorophenyl]-2-(dimethylamino)acetamide (CID 129129589) is N-[5-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-fluorophenyl]-2-(dimethylamino)acetamide.

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

The canonical SMILES for N-[5-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-fluorophenyl]-2-(dimethylamino)acetamide is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(F)c(NC(=O)CN(C)C)c3)c12.

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

The InChIKey is YYQZERHSJSFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2IN6O4/c1-14-24-23(25(35(4)26(14)39)33-20-10-5-15(31)11-19(20)30)27(40)37(16-6-7-16)28(41)36(24)17-8-9-18(29)21(12-17)32-22(38)13-34(2)3/h5,8-12,16,33H,6-7,13H2,1-4H3,(H,32,38).

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

N-[5-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-fluorophenyl]-2-(dimethylamino)acetamide has a molecular weight of 676.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2-fluorophenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 129129589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).