4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol

C54H45N9O8 — CID 159447068

About 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol

4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol (PubChem CID 159447068) has the molecular formula C54H45N9O8 and a molecular weight of 948.01 g/mol. Its IUPAC name is 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol.

Molecular Properties

• Compound Name: 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol
• PubChem CID: 159447068
• Molecular Formula: C54H45N9O8
• Molecular Weight: 948.01 g/mol
• Exact Mass: 947.34
• IUPAC Name: 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol
• SMILES: C#Cc1cccc(Nc2ncnc3cc(O)c(O)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(O)c(OCCOC)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(O)cc23)c1
• InChI: InChI=1S/2C19H17N3O3.C16H11N3O2/c1-3-13-5-4-6-14(9-13)22-19-15-10-18(25-8-7-24-2)17(23)11-16(15)20-12-21-19;1-3-13-5-4-6-14(9-13)22-19-15-10-17(23)18(25-8-7-24-2)11-16(15)20-12-21-19;1-2-10-4-3-5-11(6-10)19-16-12-7-14(20)15(21)8-13(12)17-9-18-16/h2*1,4-6,9-12,23H,7-8H2,2H3,(H,20,21,22);1,3-9,20-21H,(H,17,18,19)
• InChIKey: LSWSEVIEQGYBGM-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 231.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	948.01
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol?

The IUPAC name of 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol (CID 159447068) is 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol.

What is the SMILES notation for 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol?

The canonical SMILES for 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol is C#Cc1cccc(Nc2ncnc3cc(O)c(O)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(O)c(OCCOC)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(O)cc23)c1.

What is the InChIKey of 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol?

The InChIKey is LSWSEVIEQGYBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17N3O3.C16H11N3O2/c1-3-13-5-4-6-14(9-13)22-19-15-10-18(25-8-7-24-2)17(23)11-16(15)20-12-21-19;1-3-13-5-4-6-14(9-13)22-19-15-10-17(23)18(25-8-7-24-2)11-16(15)20-12-21-19;1-2-10-4-3-5-11(6-10)19-16-12-7-14(20)15(21)8-13(12)17-9-18-16/h2*1,4-6,9-12,23H,7-8H2,2H3,(H,20,21,22);1,3-9,20-21H,(H,17,18,19).

What are the key properties of 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol?

4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol has a molecular weight of 948.01 g/mol, XLogP of 8.94, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol is sourced from PubChem (CID 159447068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).