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

C29H23N9O2 — CID 118003671

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

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118003671) has the molecular formula C29H23N9O2 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 118003671
• Molecular Formula: C29H23N9O2
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H23N9O2/c1-18(33-28(39)25-26(30)35-23-12-7-15-31-38(23)25)27-34-22-11-6-8-20(14-13-19-16-32-36(2)17-19)24(22)29(40)37(27)21-9-4-3-5-10-21/h3-12,15-18H,30H2,1-2H3,(H,33,39)
• InChIKey: RKEVZWNKUPRCAL-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 138.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 118003671) is 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is CC(NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is RKEVZWNKUPRCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N9O2/c1-18(33-28(39)25-26(30)35-23-12-7-15-31-38(23)25)27-34-22-11-6-8-20(14-13-19-16-32-36(2)17-19)24(22)29(40)37(27)21-9-4-3-5-10-21/h3-12,15-18H,30H2,1-2H3,(H,33,39).

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

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118003671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).