4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde

C23H21FN4O3 — CID 87112962

IUPAC4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
SMILESCC(C)(O)CNc1cc(Oc2cccc(F)c2)nn2c(-c3ccc(C=O)cc3)cnc12
InChIInChI=1S/C23H21FN4O3/c1-23(2,30)14-26-19-11-21(31-18-5-3-4-17(24)10-18)27-28-20(12-25-22(19)28)16-8-6-15(13-29)7-9-16/h3-13,26,30H,14H2,1-2H3
InChIKeyBJQVCXRFJBMXMJ-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.32
Rot. Bonds7

About 4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde

4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde (PubChem CID 87112962) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
PubChem CID87112962
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
SMILESCC(C)(O)CNc1cc(Oc2cccc(F)c2)nn2c(-c3ccc(C=O)cc3)cnc12
InChIInChI=1S/C23H21FN4O3/c1-23(2,30)14-26-19-11-21(31-18-5-3-4-17(24)10-18)27-28-20(12-25-22(19)28)16-8-6-15(13-29)7-9-16/h3-13,26,30H,14H2,1-2H3
InChIKeyBJQVCXRFJBMXMJ-UHFFFAOYSA-N
XLogP4.32
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
The IUPAC name of 4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde (CID 87112962) is 4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde.
What is the SMILES notation for 4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
The canonical SMILES for 4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde is CC(C)(O)CNc1cc(Oc2cccc(F)c2)nn2c(-c3ccc(C=O)cc3)cnc12.
What is the InChIKey of 4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
The InChIKey is BJQVCXRFJBMXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-23(2,30)14-26-19-11-21(31-18-5-3-4-17(24)10-18)27-28-20(12-25-22(19)28)16-8-6-15(13-29)7-9-16/h3-13,26,30H,14H2,1-2H3.
What are the key properties of 4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde has a molecular weight of 420.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzaldehyde is sourced from PubChem (CID 87112962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).