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

C21H21ClN4OS — CID 90399013

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

4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (PubChem CID 90399013) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
• PubChem CID: 90399013
• Molecular Formula: C21H21ClN4OS
• Molecular Weight: 412.95 g/mol
• Exact Mass: 412.11
• IUPAC Name: 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
• SMILES: Cc1c(-c2cnc3ccc(NC4CCC(O)CC4)nn23)sc2ccc(Cl)cc12
• InChI: InChI=1S/C21H21ClN4OS/c1-12-16-10-13(22)2-7-18(16)28-21(12)17-11-23-20-9-8-19(25-26(17)20)24-14-3-5-15(27)6-4-14/h2,7-11,14-15,27H,3-6H2,1H3,(H,24,25)
• InChIKey: KGINBHGXNREYLV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.95
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (CID 90399013) is 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.

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

The canonical SMILES for 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is Cc1c(-c2cnc3ccc(NC4CCC(O)CC4)nn23)sc2ccc(Cl)cc12.

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

The InChIKey is KGINBHGXNREYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-12-16-10-13(22)2-7-18(16)28-21(12)17-11-23-20-9-8-19(25-26(17)20)24-14-3-5-15(27)6-4-14/h2,7-11,14-15,27H,3-6H2,1H3,(H,24,25).

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

4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 412.95 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 90399013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).