2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide

C28H27N7O4S — CID 144824638

About 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide

2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide (PubChem CID 144824638) has the molecular formula C28H27N7O4S and a molecular weight of 557.64 g/mol. Its IUPAC name is 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide.

Molecular Properties

• Compound Name: 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
• PubChem CID: 144824638
• Molecular Formula: C28H27N7O4S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.18
• IUPAC Name: 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
• SMILES: CCc1cc2cccc(C#CCNS(C)(=O)=O)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nc2cccnn12
• InChI: InChI=1S/C21H20N2O3S.C7H7N5O/c1-3-18-15-17-10-7-9-16(11-8-14-22-27(2,25)26)20(17)21(24)23(18)19-12-5-4-6-13-19;8-6-5(7(9)13)12-4(11-6)2-1-3-10-12/h4-7,9-10,12-13,15,22H,3,14H2,1-2H3;1-3H,8H2,(H2,9,13)
• InChIKey: JNKNUSOORKLWML-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 167.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide?

The IUPAC name of 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide (CID 144824638) is 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide.

What is the SMILES notation for 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide?

The canonical SMILES for 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide is CCc1cc2cccc(C#CCNS(C)(=O)=O)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nc2cccnn12.

What is the InChIKey of 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide?

The InChIKey is JNKNUSOORKLWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S.C7H7N5O/c1-3-18-15-17-10-7-9-16(11-8-14-22-27(2,25)26)20(17)21(24)23(18)19-12-5-4-6-13-19;8-6-5(7(9)13)12-4(11-6)2-1-3-10-12/h4-7,9-10,12-13,15,22H,3,14H2,1-2H3;1-3H,8H2,(H2,9,13).

What are the key properties of 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide?

2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide has a molecular weight of 557.64 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide is sourced from PubChem (CID 144824638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).