8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one

C38H44BN3O6 — CID 148859120

About 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one

8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one (PubChem CID 148859120) has the molecular formula C38H44BN3O6 and a molecular weight of 649.60 g/mol. Its IUPAC name is 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one.

Molecular Properties

• Compound Name: 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one
• PubChem CID: 148859120
• Molecular Formula: C38H44BN3O6
• Molecular Weight: 649.60 g/mol
• Exact Mass: 649.33
• IUPAC Name: 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)COCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc23)c1
• InChI: InChI=1S/C38H44BN3O6/c1-7-27-13-12-14-30(21-27)42-36-32-22-35(34(44-6)23-33(32)40-26-41-36)46-20-11-9-8-10-15-31(43)25-45-24-28-16-18-29(19-17-28)39-47-37(2,3)38(4,5)48-39/h1,12-14,16-19,21-23,26H,8-11,15,20,24-25H2,2-6H3,(H,40,41,42)
• InChIKey: OYYWRGBJPZZDRE-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 101.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.60
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one?

The IUPAC name of 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one (CID 148859120) is 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one.

What is the SMILES notation for 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one?

The canonical SMILES for 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)COCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc23)c1.

What is the InChIKey of 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one?

The InChIKey is OYYWRGBJPZZDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44BN3O6/c1-7-27-13-12-14-30(21-27)42-36-32-22-35(34(44-6)23-33(32)40-26-41-36)46-20-11-9-8-10-15-31(43)25-45-24-28-16-18-29(19-17-28)39-47-37(2,3)38(4,5)48-39/h1,12-14,16-19,21-23,26H,8-11,15,20,24-25H2,2-6H3,(H,40,41,42).

What are the key properties of 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one?

8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one has a molecular weight of 649.60 g/mol, XLogP of 6.78, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one is sourced from PubChem (CID 148859120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).