methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate

C24H24N8O4 — CID 176629530

About methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate

methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate (PubChem CID 176629530) has the molecular formula C24H24N8O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate
• PubChem CID: 176629530
• Molecular Formula: C24H24N8O4
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.19
• IUPAC Name: methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate
• SMILES: CNc1cc(Nc2cccn(-c3ccc(C(=O)OC)cn3)c2=O)nn2c(C(=O)NC3CCC3)cnc12
• InChI: InChI=1S/C24H24N8O4/c1-25-17-11-19(30-32-18(13-27-21(17)32)22(33)28-15-5-3-6-15)29-16-7-4-10-31(23(16)34)20-9-8-14(12-26-20)24(35)36-2/h4,7-13,15,25H,3,5-6H2,1-2H3,(H,28,33)(H,29,30)
• InChIKey: FHTJKRZKRYRASU-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 144.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate (CID 176629530) is methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate is CNc1cc(Nc2cccn(-c3ccc(C(=O)OC)cn3)c2=O)nn2c(C(=O)NC3CCC3)cnc12.

What is the InChIKey of methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate?

The InChIKey is FHTJKRZKRYRASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O4/c1-25-17-11-19(30-32-18(13-27-21(17)32)22(33)28-15-5-3-6-15)29-16-7-4-10-31(23(16)34)20-9-8-14(12-26-20)24(35)36-2/h4,7-13,15,25H,3,5-6H2,1-2H3,(H,28,33)(H,29,30).

What are the key properties of methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate?

methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate has a molecular weight of 488.51 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 176629530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).