N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid

C31H34FN7O6S — CID 135367697

About N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid

N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid (PubChem CID 135367697) has the molecular formula C31H34FN7O6S and a molecular weight of 651.72 g/mol. Its IUPAC name is N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid
• PubChem CID: 135367697
• Molecular Formula: C31H34FN7O6S
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.23
• IUPAC Name: N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid
• SMILES: COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C24H26FN7O3.C7H8O3S/c1-15(2)21-12-32(31-30-21)13-22(33)28-16-4-6-17(7-5-16)29-24-23-19(25)10-18(35-9-8-34-3)11-20(23)26-14-27-24;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,33)(H,26,27,29);2-5H,1H3,(H,8,9,10)
• InChIKey: AWHHAHZPRULJMA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 170.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid?

The IUPAC name of N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid (CID 135367697) is N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid.

What is the SMILES notation for N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid?

The canonical SMILES for N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid is COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid?

The InChIKey is AWHHAHZPRULJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3.C7H8O3S/c1-15(2)21-12-32(31-30-21)13-22(33)28-16-4-6-17(7-5-16)29-24-23-19(25)10-18(35-9-8-34-3)11-20(23)26-14-27-24;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,33)(H,26,27,29);2-5H,1H3,(H,8,9,10).

What are the key properties of N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid?

N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid has a molecular weight of 651.72 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 135367697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).