4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide

C28H34N6O4S — CID 58770835

About 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide

4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide (PubChem CID 58770835) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
• PubChem CID: 58770835
• Molecular Formula: C28H34N6O4S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.24
• IUPAC Name: 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
• SMILES: CS(=O)(=O)N1CC(Oc2ccc3c(C4CCN(C(=O)Nc5ccc(N6CCCC6)cc5)CC4)ncnc3c2)C1
• InChI: InChI=1S/C28H34N6O4S/c1-39(36,37)34-17-24(18-34)38-23-8-9-25-26(16-23)29-19-30-27(25)20-10-14-33(15-11-20)28(35)31-21-4-6-22(7-5-21)32-12-2-3-13-32/h4-9,16,19-20,24H,2-3,10-15,17-18H2,1H3,(H,31,35)
• InChIKey: UYTVPCPMOBKLRF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide (CID 58770835) is 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide is CS(=O)(=O)N1CC(Oc2ccc3c(C4CCN(C(=O)Nc5ccc(N6CCCC6)cc5)CC4)ncnc3c2)C1.

What is the InChIKey of 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?

The InChIKey is UYTVPCPMOBKLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-39(36,37)34-17-24(18-34)38-23-8-9-25-26(16-23)29-19-30-27(25)20-10-14-33(15-11-20)28(35)31-21-4-6-22(7-5-21)32-12-2-3-13-32/h4-9,16,19-20,24H,2-3,10-15,17-18H2,1H3,(H,31,35).

What are the key properties of 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?

4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide has a molecular weight of 550.69 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 58770835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).