2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

C29H21N7O2S — CID 118003775

About 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118003775) has the molecular formula C29H21N7O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 118003775
• Molecular Formula: C29H21N7O2S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nc2cccnn12)c1cc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H21N7O2S/c1-18(33-28(37)26-27(30)34-24-11-6-14-32-36(24)26)23-15-20-8-5-7-19(12-13-22-16-31-17-39-22)25(20)29(38)35(23)21-9-3-2-4-10-21/h2-11,14-18H,30H2,1H3,(H,33,37)/t18-/m0/s1
• InChIKey: HUVWEABABIQKME-SFHVURJKSA-N
• XLogP: 3.96
• TPSA: 120.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
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-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 118003775) is 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is C[C@H](NC(=O)c1c(N)nc2cccnn12)c1cc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is HUVWEABABIQKME-SFHVURJKSA-N. The full InChI is InChI=1S/C29H21N7O2S/c1-18(33-28(37)26-27(30)34-24-11-6-14-32-36(24)26)23-15-20-8-5-7-19(12-13-22-16-31-17-39-22)25(20)29(38)35(23)21-9-3-2-4-10-21/h2-11,14-18H,30H2,1H3,(H,33,37)/t18-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118003775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).