1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine

C25H28N8 — CID 171084244

About 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine

1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine (PubChem CID 171084244) has the molecular formula C25H28N8 and a molecular weight of 440.56 g/mol. Its IUPAC name is 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine
• PubChem CID: 171084244
• Molecular Formula: C25H28N8
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.24
• IUPAC Name: 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine
• SMILES: C1=CCN(c2cncc(-c3cn(Cc4cn5cc(CNCC6CCC6)ccc5n4)nn3)c2)C1
• InChI: InChI=1S/C25H28N8/c1-2-9-31(8-1)23-10-21(13-27-14-23)24-18-33(30-29-24)17-22-16-32-15-20(6-7-25(32)28-22)12-26-11-19-4-3-5-19/h1-2,6-7,10,13-16,18-19,26H,3-5,8-9,11-12,17H2
• InChIKey: UQMYSMKNZCYXNP-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 76.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine?

The IUPAC name of 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine (CID 171084244) is 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine.

What is the SMILES notation for 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine?

The canonical SMILES for 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine is C1=CCN(c2cncc(-c3cn(Cc4cn5cc(CNCC6CCC6)ccc5n4)nn3)c2)C1.

What is the InChIKey of 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine?

The InChIKey is UQMYSMKNZCYXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8/c1-2-9-31(8-1)23-10-21(13-27-14-23)24-18-33(30-29-24)17-22-16-32-15-20(6-7-25(32)28-22)12-26-11-19-4-3-5-19/h1-2,6-7,10,13-16,18-19,26H,3-5,8-9,11-12,17H2.

What are the key properties of 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine?

1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine has a molecular weight of 440.56 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine is sourced from PubChem (CID 171084244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).