N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide

C26H31N7O4 — CID 135367784

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

N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide (PubChem CID 135367784) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
• PubChem CID: 135367784
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
• SMILES: CCOc1cc(OCCOC)cc2ncnc(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)c12
• InChI: InChI=1S/C26H31N7O4/c1-5-36-23-13-20(37-11-10-35-4)12-21-25(23)26(28-16-27-21)30-19-8-6-18(7-9-19)29-24(34)15-33-14-22(17(2)3)31-32-33/h6-9,12-14,16-17H,5,10-11,15H2,1-4H3,(H,29,34)(H,27,28,30)
• InChIKey: HRELCAILQYPZKI-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 125.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
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-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?

The IUPAC name of N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide (CID 135367784) is N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide.

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

The canonical SMILES for N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide is CCOc1cc(OCCOC)cc2ncnc(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)c12.

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

The InChIKey is HRELCAILQYPZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-5-36-23-13-20(37-11-10-35-4)12-21-25(23)26(28-16-27-21)30-19-8-6-18(7-9-19)29-24(34)15-33-14-22(17(2)3)31-32-33/h6-9,12-14,16-17H,5,10-11,15H2,1-4H3,(H,29,34)(H,27,28,30).

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

N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide has a molecular weight of 505.58 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-ethoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide is sourced from PubChem (CID 135367784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).