4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid

C₂₃H₂₄N₆O₄ — CID 46869168

About 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid

4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 46869168) has the molecular formula C₂₃H₂₄N₆O₄ and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
• PubChem CID: 46869168
• Molecular Formula: C₂₃H₂₄N₆O₄
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.19
• IUPAC Name: 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
• SMILES: COCCNc1cc(C(=O)O)nc2c(-c3cccc4[nH]ccc34)nc(N3CCOCC3)nc12
• InChI: InChI=1S/C23H24N6O4/c1-32-10-7-25-17-13-18(22(30)31)26-21-19(15-3-2-4-16-14(15)5-6-24-16)27-23(28-20(17)21)29-8-11-33-12-9-29/h2-6,13,24H,7-12H2,1H3,(H,25,26)(H,30,31)
• InChIKey: XOTLBLKTYAFROA-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 125.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid (CID 46869168) is 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is COCCNc1cc(C(=O)O)nc2c(-c3cccc4[nH]ccc34)nc(N3CCOCC3)nc12.

What is the InChIKey of 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?

The InChIKey is XOTLBLKTYAFROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-32-10-7-25-17-13-18(22(30)31)26-21-19(15-3-2-4-16-14(15)5-6-24-16)27-23(28-20(17)21)29-8-11-33-12-9-29/h2-6,13,24H,7-12H2,1H3,(H,25,26)(H,30,31).

What are the key properties of 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid?

4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-indol-4-yl)-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46869168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46869168 — identifiers, structure, computed properties (public domain)

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