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

C28H29FN6O4S — CID 11577723

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

N-(3-fluorophenyl)-2-[2-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 11577723) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[2-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• PubChem CID: 11577723
• Molecular Formula: C28H29FN6O4S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.20
• IUPAC Name: N-(3-fluorophenyl)-2-[2-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• SMILES: C#CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
• InChI: InChI=1S/C28H29FN6O4S/c1-3-8-35(10-11-36)9-5-12-39-25-16-23-22(15-24(25)38-2)27(32-18-31-23)34-28-30-17-21(40-28)14-26(37)33-20-7-4-6-19(29)13-20/h1,4,6-7,13,15-18,36H,5,8-12,14H2,2H3,(H,33,37)(H,30,31,32,34)
• InChIKey: MQKDXIHEYWTCLH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-fluorophenyl)-2-[2-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 11577723) is N-(3-fluorophenyl)-2-[2-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

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

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

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

The InChIKey is MQKDXIHEYWTCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-3-8-35(10-11-36)9-5-12-39-25-16-23-22(15-24(25)38-2)27(32-18-31-23)34-28-30-17-21(40-28)14-26(37)33-20-7-4-6-19(29)13-20/h1,4,6-7,13,15-18,36H,5,8-12,14H2,2H3,(H,33,37)(H,30,31,32,34).

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

N-(3-fluorophenyl)-2-[2-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 564.64 g/mol, XLogP of 3.86, 14 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-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 11577723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).