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

C28H32FN7O4 — CID 11192076

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

N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 11192076) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 11192076
• Molecular Formula: C28H32FN7O4
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.25
• IUPAC Name: N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCCC(O)C1
• InChI: InChI=1S/C28H32FN7O4/c1-39-25-12-23-24(13-26(25)40-10-4-9-35-8-3-7-22(37)16-35)30-18-31-28(23)34-21-14-32-36(15-21)17-27(38)33-20-6-2-5-19(29)11-20/h2,5-6,11-15,18,22,37H,3-4,7-10,16-17H2,1H3,(H,33,38)(H,30,31,34)
• InChIKey: YUHQIPPXYOZWBS-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 126.66 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	3.58
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 N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 11192076) is N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCCC(O)C1.

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

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

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

N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 549.61 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[4-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 11192076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).