1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

C23H20FIN6O3 — CID 166081165

About 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 166081165) has the molecular formula C23H20FIN6O3 and a molecular weight of 574.35 g/mol. Its IUPAC name is 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 166081165
• Molecular Formula: C23H20FIN6O3
• Molecular Weight: 574.35 g/mol
• Exact Mass: 574.06
• IUPAC Name: 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cncc(N)c3)c12
• InChI: InChI=1S/C23H20FIN6O3/c1-11-19-18(20(29(2)21(11)32)28-17-6-3-12(25)7-16(17)24)22(33)31(14-4-5-14)23(34)30(19)15-8-13(26)9-27-10-15/h3,6-10,14,28H,4-5,26H2,1-2H3
• InChIKey: CABKWFYYARYGKN-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.35
LogP ≤ 5	2.96
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-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (CID 166081165) is 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

What is the SMILES notation for 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The canonical SMILES for 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cncc(N)c3)c12.

What is the InChIKey of 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

The InChIKey is CABKWFYYARYGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FIN6O3/c1-11-19-18(20(29(2)21(11)32)28-17-6-3-12(25)7-16(17)24)22(33)31(14-4-5-14)23(34)30(19)15-8-13(26)9-27-10-15/h3,6-10,14,28H,4-5,26H2,1-2H3.

What are the key properties of 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?

1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 574.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-amino-3-pyridinyl)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 166081165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).