4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine

C37H38N8OS2 — CID 144698986

About 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine

4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 144698986) has the molecular formula C37H38N8OS2 and a molecular weight of 674.90 g/mol. Its IUPAC name is 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

• Compound Name: 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine
• PubChem CID: 144698986
• Molecular Formula: C37H38N8OS2
• Molecular Weight: 674.90 g/mol
• Exact Mass: 674.26
• IUPAC Name: 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine
• SMILES: Cc1nc2ccc(NCC(C)C)nn2c1-c1cc2ccccc2s1.OCCCCNc1ccc2ncc(-c3cc4ccccc4s3)n2n1
• InChI: InChI=1S/C19H20N4S.C18H18N4OS/c1-12(2)11-20-17-8-9-18-21-13(3)19(23(18)22-17)16-10-14-6-4-5-7-15(14)24-16;23-10-4-3-9-19-17-7-8-18-20-12-14(22(18)21-17)16-11-13-5-1-2-6-15(13)24-16/h4-10,12H,11H2,1-3H3,(H,20,22);1-2,5-8,11-12,23H,3-4,9-10H2,(H,19,21)
• InChIKey: QJEVOLVAQCODEQ-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 104.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.90
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine?

The IUPAC name of 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine (CID 144698986) is 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine.

What is the SMILES notation for 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine?

The canonical SMILES for 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine is Cc1nc2ccc(NCC(C)C)nn2c1-c1cc2ccccc2s1.OCCCCNc1ccc2ncc(-c3cc4ccccc4s3)n2n1.

What is the InChIKey of 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine?

The InChIKey is QJEVOLVAQCODEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S.C18H18N4OS/c1-12(2)11-20-17-8-9-18-21-13(3)19(23(18)22-17)16-10-14-6-4-5-7-15(14)24-16;23-10-4-3-9-19-17-7-8-18-20-12-14(22(18)21-17)16-11-13-5-1-2-6-15(13)24-16/h4-10,12H,11H2,1-3H3,(H,20,22);1-2,5-8,11-12,23H,3-4,9-10H2,(H,19,21).

What are the key properties of 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine?

4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 674.90 g/mol, XLogP of 8.78, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol;3-(1-benzothiophen-2-yl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 144698986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).