3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile

C30H28N8O2 — CID 135241539

About 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile

3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 135241539) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile
• PubChem CID: 135241539
• Molecular Formula: C30H28N8O2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.23
• IUPAC Name: 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile
• SMILES: COC(C)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCCOc4ccccc4)n3)nn2)n1
• InChI: InChI=1S/C30H28N8O2/c1-21(39-2)26-13-7-10-24(33-26)19-38-20-29(36-37-38)28-17-27(23-9-6-8-22(16-23)18-31)34-30(35-28)32-14-15-40-25-11-4-3-5-12-25/h3-13,16-17,20-21H,14-15,19H2,1-2H3,(H,32,34,35)
• InChIKey: PYNMIJWAIKDCTM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 123.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile?

The IUPAC name of 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile (CID 135241539) is 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile is COC(C)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCCOc4ccccc4)n3)nn2)n1.

What is the InChIKey of 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile?

The InChIKey is PYNMIJWAIKDCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-21(39-2)26-13-7-10-24(33-26)19-38-20-29(36-37-38)28-17-27(23-9-6-8-22(16-23)18-31)34-30(35-28)32-14-15-40-25-11-4-3-5-12-25/h3-13,16-17,20-21H,14-15,19H2,1-2H3,(H,32,34,35).

What are the key properties of 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile?

3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 532.61 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 135241539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).