2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid

C19H22IN5O5 — CID 140694689

About 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid

2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid (PubChem CID 140694689) has the molecular formula C19H22IN5O5 and a molecular weight of 527.32 g/mol. Its IUPAC name is 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid
• PubChem CID: 140694689
• Molecular Formula: C19H22IN5O5
• Molecular Weight: 527.32 g/mol
• Exact Mass: 527.07
• IUPAC Name: 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid
• SMILES: Nc1ncc(I)c(-c2cc3c(n2CCOC2CCCCO2)CCN(C(=O)O)C3=O)n1
• InChI: InChI=1S/C19H22IN5O5/c20-12-10-22-18(21)23-16(12)14-9-11-13(4-5-25(17(11)26)19(27)28)24(14)6-8-30-15-3-1-2-7-29-15/h9-10,15H,1-8H2,(H,27,28)(H2,21,22,23)
• InChIKey: WVBQSKDTCLJEBY-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.32
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?

The IUPAC name of 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid (CID 140694689) is 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?

The canonical SMILES for 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid is Nc1ncc(I)c(-c2cc3c(n2CCOC2CCCCO2)CCN(C(=O)O)C3=O)n1.

What is the InChIKey of 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?

The InChIKey is WVBQSKDTCLJEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN5O5/c20-12-10-22-18(21)23-16(12)14-9-11-13(4-5-25(17(11)26)19(27)28)24(14)6-8-30-15-3-1-2-7-29-15/h9-10,15H,1-8H2,(H,27,28)(H2,21,22,23).

What are the key properties of 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid?

2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid has a molecular weight of 527.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-iodopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 140694689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).