2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane

C25H27IN6O4S — CID 144686364

About 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane

2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane (PubChem CID 144686364) has the molecular formula C25H27IN6O4S and a molecular weight of 634.50 g/mol. Its IUPAC name is 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane
• PubChem CID: 144686364
• Molecular Formula: C25H27IN6O4S
• Molecular Weight: 634.50 g/mol
• Exact Mass: 634.09
• IUPAC Name: 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane
• SMILES: COC[C@H]1CCCN1c1cccc2oc(-c3cnc4ccc(OCCCS(=O)(I)=NC5=NC5)nn34)cc12
• InChI: InChI=1S/C25H27IN6O4S/c1-34-16-17-5-3-10-31(17)19-6-2-7-21-18(19)13-22(36-21)20-14-28-24-8-9-25(29-32(20)24)35-11-4-12-37(26,33)30-23-15-27-23/h2,6-9,13-14,17H,3-5,10-12,15-16H2,1H3/t17-,37?/m1/s1
• InChIKey: YRLQUQILSGOVBS-KQPUHEMHSA-N
• XLogP: 4.76
• TPSA: 106.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.50
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane?

The IUPAC name of 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane (CID 144686364) is 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane.

What is the SMILES notation for 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane?

The canonical SMILES for 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane is COC[C@H]1CCCN1c1cccc2oc(-c3cnc4ccc(OCCCS(=O)(I)=NC5=NC5)nn34)cc12.

What is the InChIKey of 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane?

The InChIKey is YRLQUQILSGOVBS-KQPUHEMHSA-N. The full InChI is InChI=1S/C25H27IN6O4S/c1-34-16-17-5-3-10-31(17)19-6-2-7-21-18(19)13-22(36-21)20-14-28-24-8-9-25(29-32(20)24)35-11-4-12-37(26,33)30-23-15-27-23/h2,6-9,13-14,17H,3-5,10-12,15-16H2,1H3/t17-,37?/m1/s1.

What are the key properties of 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane?

2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane has a molecular weight of 634.50 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane is sourced from PubChem (CID 144686364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).