N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide

C29H27N7O2 — CID 165093359

About N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide

N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide (PubChem CID 165093359) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
• PubChem CID: 165093359
• Molecular Formula: C29H27N7O2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
• SMILES: CC(=O)N1CC2(CN(Cc3ccc(NC(=O)c4cncc(C#Cc5cnc6cccnn56)c4)cc3C)C2)C1
• InChI: InChI=1S/C29H27N7O2/c1-20-10-25(7-6-23(20)15-34-16-29(17-34)18-35(19-29)21(2)37)33-28(38)24-11-22(12-30-13-24)5-8-26-14-31-27-4-3-9-32-36(26)27/h3-4,6-7,9-14H,15-19H2,1-2H3,(H,33,38)
• InChIKey: TUGDEJLFRSGYQY-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide (CID 165093359) is N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide is CC(=O)N1CC2(CN(Cc3ccc(NC(=O)c4cncc(C#Cc5cnc6cccnn56)c4)cc3C)C2)C1.

What is the InChIKey of N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The InChIKey is TUGDEJLFRSGYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-20-10-25(7-6-23(20)15-34-16-29(17-34)18-35(19-29)21(2)37)33-28(38)24-11-22(12-30-13-24)5-8-26-14-31-27-4-3-9-32-36(26)27/h3-4,6-7,9-14H,15-19H2,1-2H3,(H,33,38).

What are the key properties of N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-methylphenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 165093359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).