2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane

C24H38N6O — CID 167450461

About 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane

2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane (PubChem CID 167450461) has the molecular formula C24H38N6O and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane.

Molecular Properties

• Compound Name: 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane
• PubChem CID: 167450461
• Molecular Formula: C24H38N6O
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.31
• IUPAC Name: 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane
• SMILES: CC.[H]/N=C(\C=C(/N)CC)c1cnc2ccc(NC34CCC(C(C)(C)O)(CC3)CC4)nn12
• InChI: InChI=1S/C22H32N6O.C2H6/c1-4-15(23)13-16(24)17-14-25-19-6-5-18(27-28(17)19)26-22-10-7-21(8-11-22,9-12-22)20(2,3)29;1-2/h5-6,13-14,24,29H,4,7-12,23H2,1-3H3,(H,26,27);1-2H3/b15-13-,24-16+
• InChIKey: JZCCKVTULFVCHQ-JCNQJCSYSA-N
• XLogP: 4.65
• TPSA: 112.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane?

The IUPAC name of 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane (CID 167450461) is 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane.

What is the SMILES notation for 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane?

The canonical SMILES for 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane is CC.[H]/N=C(\C=C(/N)CC)c1cnc2ccc(NC34CCC(C(C)(C)O)(CC3)CC4)nn12.

What is the InChIKey of 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane?

The InChIKey is JZCCKVTULFVCHQ-JCNQJCSYSA-N. The full InChI is InChI=1S/C22H32N6O.C2H6/c1-4-15(23)13-16(24)17-14-25-19-6-5-18(27-28(17)19)26-22-10-7-21(8-11-22,9-12-22)20(2,3)29;1-2/h5-6,13-14,24,29H,4,7-12,23H2,1-3H3,(H,26,27);1-2H3/b15-13-,24-16+;.

What are the key properties of 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane?

2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane has a molecular weight of 426.61 g/mol, XLogP of 4.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[(Z)-3-aminopent-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol;ethane is sourced from PubChem (CID 167450461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).