4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

C38H37ClN8OS2 — CID 123905185

About 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (PubChem CID 123905185) has the molecular formula C38H37ClN8OS2 and a molecular weight of 721.36 g/mol. Its IUPAC name is 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
• PubChem CID: 123905185
• Molecular Formula: C38H37ClN8OS2
• Molecular Weight: 721.36 g/mol
• Exact Mass: 720.22
• IUPAC Name: 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
• SMILES: CCCN(C)c1ccc2nc(C)c(-c3cc4ccc(-c5cc(NCCCCO)nn6c(-c7sc8ccc(Cl)cc8c7C)cnc56)cc4s3)n2n1
• InChI: InChI=1S/C38H37ClN8OS2/c1-5-15-45(4)35-13-12-34-42-23(3)36(47(34)44-35)32-18-25-9-8-24(17-31(25)49-32)28-20-33(40-14-6-7-16-48)43-46-29(21-41-38(28)46)37-22(2)27-19-26(39)10-11-30(27)50-37/h8-13,17-21,48H,5-7,14-16H2,1-4H3,(H,40,43)
• InChIKey: DMGJBFZGGRIGAX-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 95.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.36
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?

The IUPAC name of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (CID 123905185) is 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol.

What is the SMILES notation for 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?

The canonical SMILES for 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol is CCCN(C)c1ccc2nc(C)c(-c3cc4ccc(-c5cc(NCCCCO)nn6c(-c7sc8ccc(Cl)cc8c7C)cnc56)cc4s3)n2n1.

What is the InChIKey of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?

The InChIKey is DMGJBFZGGRIGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN8OS2/c1-5-15-45(4)35-13-12-34-42-23(3)36(47(34)44-35)32-18-25-9-8-24(17-31(25)49-32)28-20-33(40-14-6-7-16-48)43-46-29(21-41-38(28)46)37-22(2)27-19-26(39)10-11-30(27)50-37/h8-13,17-21,48H,5-7,14-16H2,1-4H3,(H,40,43).

What are the key properties of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?

4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol has a molecular weight of 721.36 g/mol, XLogP of 9.50, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-8-[2-[2-methyl-6-[methyl(propyl)amino]imidazo[1,2-b]pyridazin-3-yl]-1-benzothiophen-6-yl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol is sourced from PubChem (CID 123905185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).