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

C28H31FN6O4S — CID 91192305

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

N-(3-fluorophenyl)-2-[2-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 91192305) has the molecular formula C28H31FN6O4S and a molecular weight of 566.66 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[2-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 91192305
• Molecular Formula: C28H31FN6O4S
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.21
• IUPAC Name: N-(3-fluorophenyl)-2-[2-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide
• SMILES: COc1cc2c(Nc3nc(CC(=O)Nc4cccc(F)c4)cs3)ncnc2cc1OCCCN1CCCC(O)C1
• InChI: InChI=1S/C28H31FN6O4S/c1-38-24-13-22-23(14-25(24)39-10-4-9-35-8-3-7-21(36)15-35)30-17-31-27(22)34-28-33-20(16-40-28)12-26(37)32-19-6-2-5-18(29)11-19/h2,5-6,11,13-14,16-17,21,36H,3-4,7-10,12,15H2,1H3,(H,32,37)(H,30,31,33,34)
• InChIKey: VWJJOKNLZKZRMR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 121.73 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	566.66
LogP ≤ 5	4.38
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-[2-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[2-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide (CID 91192305) is N-(3-fluorophenyl)-2-[2-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide.

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

The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide is COc1cc2c(Nc3nc(CC(=O)Nc4cccc(F)c4)cs3)ncnc2cc1OCCCN1CCCC(O)C1.

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

The InChIKey is VWJJOKNLZKZRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4S/c1-38-24-13-22-23(14-25(24)39-10-4-9-35-8-3-7-21(36)15-35)30-17-31-27(22)34-28-33-20(16-40-28)12-26(37)32-19-6-2-5-18(29)11-19/h2,5-6,11,13-14,16-17,21,36H,3-4,7-10,12,15H2,1H3,(H,32,37)(H,30,31,33,34).

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

N-(3-fluorophenyl)-2-[2-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 566.66 g/mol, XLogP of 4.38, 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-[2-[[7-[3-(3-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 91192305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).