2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide

C27H31FN6O4S — CID 11504974

About 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide

2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 11504974) has the molecular formula C27H31FN6O4S and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 11504974
• Molecular Formula: C27H31FN6O4S
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.21
• IUPAC Name: 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide
• SMILES: CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
• InChI: InChI=1S/C27H31FN6O4S/c1-3-34(9-10-35)8-5-11-38-24-15-22-21(14-23(24)37-2)26(31-17-30-22)33-27-29-16-20(39-27)13-25(36)32-19-7-4-6-18(28)12-19/h4,6-7,12,14-17,35H,3,5,8-11,13H2,1-2H3,(H,32,36)(H,29,30,31,33)
• InChIKey: MFOBAPCLZHKNOA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.24
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-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 11504974) is 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide is CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC.

What is the InChIKey of 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is MFOBAPCLZHKNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O4S/c1-3-34(9-10-35)8-5-11-38-24-15-22-21(14-23(24)37-2)26(31-17-30-22)33-27-29-16-20(39-27)13-25(36)32-19-7-4-6-18(28)12-19/h4,6-7,12,14-17,35H,3,5,8-11,13H2,1-2H3,(H,32,36)(H,29,30,31,33).

What are the key properties of 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide?

2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 554.65 g/mol, XLogP of 4.24, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 11504974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).