1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde

C48H48N8O7 — CID 157473453

About 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde

1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde (PubChem CID 157473453) has the molecular formula C48H48N8O7 and a molecular weight of 848.96 g/mol. Its IUPAC name is 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde.

Molecular Properties

• Compound Name: 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde
• PubChem CID: 157473453
• Molecular Formula: C48H48N8O7
• Molecular Weight: 848.96 g/mol
• Exact Mass: 848.36
• IUPAC Name: 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde
• SMILES: CC(C)(O)CNc1cc(Oc2ccccc2)nn2c(-c3ccc(C4OCCO4)cc3)cnc12.CC(C)(O)CNc1cc(Oc2ccccc2)nn2c(-c3ccc(C=O)cc3)cnc12
• InChI: InChI=1S/C25H26N4O4.C23H22N4O3/c1-25(2,30)16-27-20-14-22(33-19-6-4-3-5-7-19)28-29-21(15-26-23(20)29)17-8-10-18(11-9-17)24-31-12-13-32-24;1-23(2,29)15-25-19-12-21(30-18-6-4-3-5-7-18)26-27-20(13-24-22(19)27)17-10-8-16(14-28)9-11-17/h3-11,14-15,24,27,30H,12-13,16H2,1-2H3;3-14,25,29H,15H2,1-2H3
• InChIKey: BVHQNUTUJSNKRY-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 178.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.96
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde?

The IUPAC name of 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde (CID 157473453) is 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde.

What is the SMILES notation for 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde?

The canonical SMILES for 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde is CC(C)(O)CNc1cc(Oc2ccccc2)nn2c(-c3ccc(C4OCCO4)cc3)cnc12.CC(C)(O)CNc1cc(Oc2ccccc2)nn2c(-c3ccc(C=O)cc3)cnc12.

What is the InChIKey of 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde?

The InChIKey is BVHQNUTUJSNKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4.C23H22N4O3/c1-25(2,30)16-27-20-14-22(33-19-6-4-3-5-7-19)28-29-21(15-26-23(20)29)17-8-10-18(11-9-17)24-31-12-13-32-24;1-23(2,29)15-25-19-12-21(30-18-6-4-3-5-7-18)26-27-20(13-24-22(19)27)17-10-8-16(14-28)9-11-17/h3-11,14-15,24,27,30H,12-13,16H2,1-2H3;3-14,25,29H,15H2,1-2H3.

What are the key properties of 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde?

1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde has a molecular weight of 848.96 g/mol, XLogP of 8.60, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-(1,3-dioxolan-2-yl)phenyl]-6-phenoxyimidazo[1,2-b]pyridazin-8-yl]amino]-2-methylpropan-2-ol;4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzaldehyde is sourced from PubChem (CID 157473453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).