5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid

C29H28N6O7 — CID 165151788

About 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid

5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 165151788) has the molecular formula C29H28N6O7 and a molecular weight of 572.58 g/mol. Its IUPAC name is 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
• PubChem CID: 165151788
• Molecular Formula: C29H28N6O7
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.20
• IUPAC Name: 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
• SMILES: COCCOc1cc2ncnc(Nc3cccc(-c4cn(-c5ccc(O)c(C(=O)O)c5)nn4)c3)c2cc1OCCOC
• InChI: InChI=1S/C29H28N6O7/c1-39-8-10-41-26-14-21-23(15-27(26)42-11-9-40-2)30-17-31-28(21)32-19-5-3-4-18(12-19)24-16-35(34-33-24)20-6-7-25(36)22(13-20)29(37)38/h3-7,12-17,36H,8-11H2,1-2H3,(H,37,38)(H,30,31,32)
• InChIKey: QIMONAZCNANGJD-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 162.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 165151788) is 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid is COCCOc1cc2ncnc(Nc3cccc(-c4cn(-c5ccc(O)c(C(=O)O)c5)nn4)c3)c2cc1OCCOC.

What is the InChIKey of 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid?

The InChIKey is QIMONAZCNANGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O7/c1-39-8-10-41-26-14-21-23(15-27(26)42-11-9-40-2)30-17-31-28(21)32-19-5-3-4-18(12-19)24-16-35(34-33-24)20-6-7-25(36)22(13-20)29(37)38/h3-7,12-17,36H,8-11H2,1-2H3,(H,37,38)(H,30,31,32).

What are the key properties of 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid?

5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 572.58 g/mol, XLogP of 4.08, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 165151788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).