6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid

C37H34N14O6 — CID 159324496

About 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid

6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 159324496) has the molecular formula C37H34N14O6 and a molecular weight of 770.77 g/mol. Its IUPAC name is 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid
• PubChem CID: 159324496
• Molecular Formula: C37H34N14O6
• Molecular Weight: 770.77 g/mol
• Exact Mass: 770.28
• IUPAC Name: 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid
• SMILES: CNc1cc(Nc2cccn(-c3ccc(C)nn3)c2=O)nn2c(C(=O)O)cnc12.CNc1cc(Nc2cccn(C3=CCCC=C3)c2=O)nn2c(C(=O)O)cnc12
• InChI: InChI=1S/C19H18N6O3.C18H16N8O3/c1-20-14-10-16(23-25-15(19(27)28)11-21-17(14)25)22-13-8-5-9-24(18(13)26)12-6-3-2-4-7-12;1-10-5-6-15(23-22-10)25-7-3-4-11(17(25)27)21-14-8-12(19-2)16-20-9-13(18(28)29)26(16)24-14/h3,5-11,20H,2,4H2,1H3,(H,22,23)(H,27,28);3-9,19H,1-2H3,(H,21,24)(H,28,29)
• InChIKey: LEEMHMKRGOFCBC-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 252.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.77
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid (CID 159324496) is 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid is CNc1cc(Nc2cccn(-c3ccc(C)nn3)c2=O)nn2c(C(=O)O)cnc12.CNc1cc(Nc2cccn(C3=CCCC=C3)c2=O)nn2c(C(=O)O)cnc12.

What is the InChIKey of 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?

The InChIKey is LEEMHMKRGOFCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3.C18H16N8O3/c1-20-14-10-16(23-25-15(19(27)28)11-21-17(14)25)22-13-8-5-9-24(18(13)26)12-6-3-2-4-7-12;1-10-5-6-15(23-22-10)25-7-3-4-11(17(25)27)21-14-8-12(19-2)16-20-9-13(18(28)29)26(16)24-14/h3,5-11,20H,2,4H2,1H3,(H,22,23)(H,27,28);3-9,19H,1-2H3,(H,21,24)(H,28,29).

What are the key properties of 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?

6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 770.77 g/mol, XLogP of 4.03, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-cyclohexa-1,5-dien-1-yl-2-oxo-3-pyridinyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 159324496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).