2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

C31H24N8O2 — CID 134299514

About 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 134299514) has the molecular formula C31H24N8O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 134299514
• Molecular Formula: C31H24N8O2
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cc1ccc2nc(N)c(C(=O)NC(C)c3nc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)n2n1
• InChI: InChI=1S/C31H24N8O2/c1-19-11-14-25-36-28(32)27(39(25)37-19)30(40)34-20(2)29-35-24-10-6-7-22(13-12-21-15-17-33-18-16-21)26(24)31(41)38(29)23-8-4-3-5-9-23/h3-11,14-18,20H,32H2,1-2H3,(H,34,40)
• InChIKey: VTCHINHXYWVJGW-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	3.60
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-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 134299514) is 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1ccc2nc(N)c(C(=O)NC(C)c3nc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)n2n1.

What is the InChIKey of 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is VTCHINHXYWVJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N8O2/c1-19-11-14-25-36-28(32)27(39(25)37-19)30(40)34-20(2)29-35-24-10-6-7-22(13-12-21-15-17-33-18-16-21)26(24)31(41)38(29)23-8-4-3-5-9-23/h3-11,14-18,20H,32H2,1-2H3,(H,34,40).

What are the key properties of 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 134299514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).