4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde

C₂₄H₂₄N₈O₂ — CID 121432975

About 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde

4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde (PubChem CID 121432975) has the molecular formula C₂₄H₂₄N₈O₂ and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde
• PubChem CID: 121432975
• Molecular Formula: C₂₄H₂₄N₈O₂
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.20
• IUPAC Name: 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde
• SMILES: O=CN1CCN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CC1
• InChI: InChI=1S/C24H24N8O2/c33-16-30-7-9-31(10-8-30)22-5-4-18(12-25-22)20-14-27-24(32-15-28-29-23(20)32)26-13-17-2-1-3-21-19(17)6-11-34-21/h1-5,12,14-16H,6-11,13H2,(H,26,27)
• InChIKey: QVNFRQNZBTZXRZ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde?

The IUPAC name of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde (CID 121432975) is 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde.

What is the SMILES notation for 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde?

The canonical SMILES for 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde is O=CN1CCN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CC1.

What is the InChIKey of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde?

The InChIKey is QVNFRQNZBTZXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2/c33-16-30-7-9-31(10-8-30)22-5-4-18(12-25-22)20-14-27-24(32-15-28-29-23(20)32)26-13-17-2-1-3-21-19(17)6-11-34-21/h1-5,12,14-16H,6-11,13H2,(H,26,27).

What are the key properties of 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde?

4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde has a molecular weight of 456.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 121432975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121432975 — identifiers, structure, computed properties (public domain)

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