2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

C30H30FN7O3 — CID 91601589

About 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 91601589) has the molecular formula C30H30FN7O3 and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 91601589
• Molecular Formula: C30H30FN7O3
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.24
• IUPAC Name: 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc2c(-n3cccc3-c3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC1
• InChI: InChI=1S/C30H30FN7O3/c1-40-27-15-24-25(16-28(27)41-13-5-11-36-9-4-10-36)32-20-33-30(24)38-12-3-8-26(38)21-17-34-37(18-21)19-29(39)35-23-7-2-6-22(31)14-23/h2-3,6-8,12,14-18,20H,4-5,9-11,13,19H2,1H3,(H,35,39)
• InChIKey: KFTLHSWJTFJOCR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (CID 91601589) is 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is COc1cc2c(-n3cccc3-c3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC1.

What is the InChIKey of 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is KFTLHSWJTFJOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O3/c1-40-27-15-24-25(16-28(27)41-13-5-11-36-9-4-10-36)32-20-33-30(24)38-12-3-8-26(38)21-17-34-37(18-21)19-29(39)35-23-7-2-6-22(31)14-23/h2-3,6-8,12,14-18,20H,4-5,9-11,13,19H2,1H3,(H,35,39).

What are the key properties of 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?

2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 555.61 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[7-[3-(azetidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]pyrrol-2-yl]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 91601589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).