methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate

C22H28N6O2 — CID 167450459

About methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 167450459) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 167450459
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: [H]/N=C(\C=C(/N)C1CC1)c1cnc2ccc(NC34CCC(C(=O)OC)(CC3)CC4)nn12
• InChI: InChI=1S/C22H28N6O2/c1-30-20(29)21-6-9-22(10-7-21,11-8-21)26-18-4-5-19-25-13-17(28(19)27-18)16(24)12-15(23)14-2-3-14/h4-5,12-14,24H,2-3,6-11,23H2,1H3,(H,26,27)/b15-12-,24-16+
• InChIKey: VYIWUIXVYHDMFH-IHFHZXHXSA-N
• XLogP: 3.03
• TPSA: 118.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 167450459) is methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is [H]/N=C(\C=C(/N)C1CC1)c1cnc2ccc(NC34CCC(C(=O)OC)(CC3)CC4)nn12.

What is the InChIKey of methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is VYIWUIXVYHDMFH-IHFHZXHXSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-30-20(29)21-6-9-22(10-7-21,11-8-21)26-18-4-5-19-25-13-17(28(19)27-18)16(24)12-15(23)14-2-3-14/h4-5,12-14,24H,2-3,6-11,23H2,1H3,(H,26,27)/b15-12-,24-16+.

What are the key properties of methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?

methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 408.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[(Z)-3-amino-3-cyclopropylprop-2-enimidoyl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 167450459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).