2-[4-[[3-[(Z)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol

C23H32N6O — CID 167450466

About 2-[4-[[3-[(Z)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol

2-[4-[[3-[(Z)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol (PubChem CID 167450466) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[4-[[3-[(Z)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[[3-[(Z)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol
• PubChem CID: 167450466
• Molecular Formula: C23H32N6O
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.26
• IUPAC Name: 2-[4-[[3-[(Z)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol
• SMILES: [H]/N=C(/C=C(\N)c1cnc2ccc(NC34CCC(C(C)(C)O)(CC3)CC4)nn12)C1CC1
• InChI: InChI=1S/C23H32N6O/c1-21(2,30)22-7-10-23(11-8-22,12-9-22)27-19-5-6-20-26-14-18(29(20)28-19)17(25)13-16(24)15-3-4-15/h5-6,13-15,24,30H,3-4,7-12,25H2,1-2H3,(H,27,28)/b17-13-,24-16-
• InChIKey: UXARGJKRIZDIGD-YRLAJSHXSA-N
• XLogP: 3.73
• TPSA: 112.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	3.73
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)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol?

The IUPAC name of 2-[4-[[3-[(Z)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol (CID 167450466) is 2-[4-[[3-[(Z)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol.

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

The canonical SMILES for 2-[4-[[3-[(Z)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol is [H]/N=C(/C=C(\N)c1cnc2ccc(NC34CCC(C(C)(C)O)(CC3)CC4)nn12)C1CC1.

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

The InChIKey is UXARGJKRIZDIGD-YRLAJSHXSA-N. The full InChI is InChI=1S/C23H32N6O/c1-21(2,30)22-7-10-23(11-8-22,12-9-22)27-19-5-6-20-26-14-18(29(20)28-19)17(25)13-16(24)15-3-4-15/h5-6,13-15,24,30H,3-4,7-12,25H2,1-2H3,(H,27,28)/b17-13-,24-16-.

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

2-[4-[[3-[(Z)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol has a molecular weight of 408.55 g/mol, XLogP of 3.73, 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)-1-amino-3-cyclopropyl-3-iminoprop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-bicyclo[2.2.2]octanyl]propan-2-ol is sourced from PubChem (CID 167450466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).