4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol

C28H36ClFN4O5 — CID 143022492

About 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol (PubChem CID 143022492) has the molecular formula C28H36ClFN4O5 and a molecular weight of 563.07 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol
• PubChem CID: 143022492
• Molecular Formula: C28H36ClFN4O5
• Molecular Weight: 563.07 g/mol
• Exact Mass: 562.24
• IUPAC Name: 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol
• SMILES: COC(C)CC(C)(C)O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C=O)CC1
• InChI: InChI=1S/C21H20ClFN4O3.C7H16O2/c1-29-18-10-17-14(9-19(18)30-13-5-7-27(12-28)8-6-13)21(25-11-24-17)26-16-4-2-3-15(22)20(16)23;1-6(9-4)5-7(2,3)8/h2-4,9-13H,5-8H2,1H3,(H,24,25,26);6,8H,5H2,1-4H3
• InChIKey: OOSYDHGNNTZMLF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.07
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol?

The IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol (CID 143022492) is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol.

What is the SMILES notation for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol?

The canonical SMILES for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol is COC(C)CC(C)(C)O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C=O)CC1.

What is the InChIKey of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol?

The InChIKey is OOSYDHGNNTZMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3.C7H16O2/c1-29-18-10-17-14(9-19(18)30-13-5-7-27(12-28)8-6-13)21(25-11-24-17)26-16-4-2-3-15(22)20(16)23;1-6(9-4)5-7(2,3)8/h2-4,9-13H,5-8H2,1H3,(H,24,25,26);6,8H,5H2,1-4H3.

What are the key properties of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol?

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol has a molecular weight of 563.07 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbaldehyde;4-methoxy-2-methylpentan-2-ol is sourced from PubChem (CID 143022492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).