5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid

C25H26N4O6Se — CID 142736984

About 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid

5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid (PubChem CID 142736984) has the molecular formula C25H26N4O6Se and a molecular weight of 557.47 g/mol. Its IUPAC name is 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid
• PubChem CID: 142736984
• Molecular Formula: C25H26N4O6Se
• Molecular Weight: 557.47 g/mol
• Exact Mass: 558.10
• IUPAC Name: 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid
• SMILES: COCCOCCOCCOc1ccc(-c2cc(Nc3ccc4[se]c(C(=O)O)cc4c3)ncn2)cn1
• InChI: InChI=1S/C25H26N4O6Se/c1-32-6-7-33-8-9-34-10-11-35-24-5-2-17(15-26-24)20-14-23(28-16-27-20)29-19-3-4-21-18(12-19)13-22(36-21)25(30)31/h2-5,12-16H,6-11H2,1H3,(H,30,31)(H,27,28,29)
• InChIKey: BLMPJECCHKRCPL-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 124.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid?

The IUPAC name of 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid (CID 142736984) is 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid.

What is the SMILES notation for 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid?

The canonical SMILES for 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid is COCCOCCOCCOc1ccc(-c2cc(Nc3ccc4[se]c(C(=O)O)cc4c3)ncn2)cn1.

What is the InChIKey of 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid?

The InChIKey is BLMPJECCHKRCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6Se/c1-32-6-7-33-8-9-34-10-11-35-24-5-2-17(15-26-24)20-14-23(28-16-27-20)29-19-3-4-21-18(12-19)13-22(36-21)25(30)31/h2-5,12-16H,6-11H2,1H3,(H,30,31)(H,27,28,29).

What are the key properties of 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid?

5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid has a molecular weight of 557.47 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid is sourced from PubChem (CID 142736984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).