2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C28H32FN7O4 — CID 91369143

About 2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 91369143) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 91369143
• Molecular Formula: C28H32FN7O4
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.25
• IUPAC Name: 2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1cc2c(Nc3cnn(C(C(N)=O)c4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC(O)CC1
• InChI: InChI=1S/C28H32FN7O4/c1-39-24-13-22-23(14-25(24)40-11-3-8-35-9-6-21(37)7-10-35)31-17-32-28(22)34-20-15-33-36(16-20)26(27(30)38)18-4-2-5-19(29)12-18/h2,4-5,12-17,21,26,37H,3,6-11H2,1H3,(H2,30,38)(H,31,32,34)
• InChIKey: HYCDOGUHFVLQKS-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 91369143) is 2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

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

The canonical SMILES for 2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc2c(Nc3cnn(C(C(N)=O)c4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC(O)CC1.

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

The InChIKey is HYCDOGUHFVLQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-39-24-13-22-23(14-25(24)40-11-3-8-35-9-6-21(37)7-10-35)31-17-32-28(22)34-20-15-33-36(16-20)26(27(30)38)18-4-2-5-19(29)12-18/h2,4-5,12-17,21,26,37H,3,6-11H2,1H3,(H2,30,38)(H,31,32,34).

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

2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 549.61 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-2-[4-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 91369143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).