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

C29H23N9O — CID 121260191

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

2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinoxalin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 121260191) has the molecular formula C29H23N9O and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinoxalin-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-phenylquinoxalin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 121260191
• Molecular Formula: C29H23N9O
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinoxalin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1ccccc1
• InChI: InChI=1S/C29H23N9O/c1-18(33-29(39)27-28(30)35-23-12-7-15-31-38(23)27)24-26(20-8-4-3-5-9-20)36-25-21(10-6-11-22(25)34-24)14-13-19-16-32-37(2)17-19/h3-12,15-18H,30H2,1-2H3,(H,33,39)/t18-/m1/s1
• InChIKey: CHJPUUWKBSCRKK-GOSISDBHSA-N
• XLogP: 3.55
• TPSA: 128.91 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	513.57
LogP ≤ 5	3.55
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-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinoxalin-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-phenylquinoxalin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 121260191) is 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinoxalin-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-phenylquinoxalin-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-phenylquinoxalin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1ccccc1.

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

The InChIKey is CHJPUUWKBSCRKK-GOSISDBHSA-N. The full InChI is InChI=1S/C29H23N9O/c1-18(33-29(39)27-28(30)35-23-12-7-15-31-38(23)27)24-26(20-8-4-3-5-9-20)36-25-21(10-6-11-22(25)34-24)14-13-19-16-32-37(2)17-19/h3-12,15-18H,30H2,1-2H3,(H,33,39)/t18-/m1/s1.

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

2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinoxalin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-phenylquinoxalin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 121260191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).