2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

C30H24N8O — CID 121260103

About 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 121260103) has the molecular formula C30H24N8O and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 121260103
• Molecular Formula: C30H24N8O
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#Cc3cnn(C)c3)c2cc1-c1ccccc1
• InChI: InChI=1S/C30H24N8O/c1-19(34-30(39)28-29(31)36-26-12-7-15-32-38(26)28)27-24(21-8-4-3-5-9-21)16-23-22(10-6-11-25(23)35-27)14-13-20-17-33-37(2)18-20/h3-12,15-19H,31H2,1-2H3,(H,34,39)/t19-/m1/s1
• InChIKey: LALBPGQWXBFONI-LJQANCHMSA-N
• XLogP: 4.15
• TPSA: 116.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 121260103) is 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#Cc3cnn(C)c3)c2cc1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is LALBPGQWXBFONI-LJQANCHMSA-N. The full InChI is InChI=1S/C30H24N8O/c1-19(34-30(39)28-29(31)36-26-12-7-15-32-38(26)28)27-24(21-8-4-3-5-9-21)16-23-22(10-6-11-25(23)35-27)14-13-20-17-33-37(2)18-20/h3-12,15-19H,31H2,1-2H3,(H,34,39)/t19-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 121260103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).