4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde

C29H31FN8O3 — CID 164869883

About 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde

4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde (PubChem CID 164869883) has the molecular formula C29H31FN8O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde
• PubChem CID: 164869883
• Molecular Formula: C29H31FN8O3
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.25
• IUPAC Name: 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde
• SMILES: COc1cc2ncnc(Nc3ccc(Oc4cnnc(NC5CCC5)c4)cc3F)c2cc1NC1CCN(C=O)CC1
• InChI: InChI=1S/C29H31FN8O3/c1-40-27-14-25-22(13-26(27)34-19-7-9-38(17-39)10-8-19)29(32-16-31-25)36-24-6-5-20(11-23(24)30)41-21-12-28(37-33-15-21)35-18-3-2-4-18/h5-6,11-19,34H,2-4,7-10H2,1H3,(H,35,37)(H,31,32,36)
• InChIKey: HYTDTYQLXMDLNG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 126.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde?

The IUPAC name of 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde (CID 164869883) is 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde is COc1cc2ncnc(Nc3ccc(Oc4cnnc(NC5CCC5)c4)cc3F)c2cc1NC1CCN(C=O)CC1.

What is the InChIKey of 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde?

The InChIKey is HYTDTYQLXMDLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O3/c1-40-27-14-25-22(13-26(27)34-19-7-9-38(17-39)10-8-19)29(32-16-31-25)36-24-6-5-20(11-23(24)30)41-21-12-28(37-33-15-21)35-18-3-2-4-18/h5-6,11-19,34H,2-4,7-10H2,1H3,(H,35,37)(H,31,32,36).

What are the key properties of 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde?

4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde has a molecular weight of 558.62 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[6-(cyclobutylamino)pyridazin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde is sourced from PubChem (CID 164869883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).