2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol

C41H40N6O8 — CID 87387764

About 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol

2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol (PubChem CID 87387764) has the molecular formula C41H40N6O8 and a molecular weight of 744.81 g/mol. Its IUPAC name is 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol.

Molecular Properties

• Compound Name: 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
• PubChem CID: 87387764
• Molecular Formula: C41H40N6O8
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.29
• IUPAC Name: 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCO)c(OCCO)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1
• InChI: InChI=1S/C21H21N3O4.C20H19N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21;1-2-14-4-3-5-15(10-14)23-20-16-11-18(26-8-6-24)19(27-9-7-25)12-17(16)21-13-22-20/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24);1,3-5,10-13,24-25H,6-9H2,(H,21,22,23)
• InChIKey: MGJWBPCHCILQAR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 182.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.81
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol?

The IUPAC name of 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol (CID 87387764) is 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol.

What is the SMILES notation for 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol?

The canonical SMILES for 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol is C#Cc1cccc(Nc2ncnc3cc(OCCO)c(OCCO)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1.

What is the InChIKey of 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol?

The InChIKey is MGJWBPCHCILQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4.C20H19N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21;1-2-14-4-3-5-15(10-14)23-20-16-11-18(26-8-6-24)19(27-9-7-25)12-17(16)21-13-22-20/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24);1,3-5,10-13,24-25H,6-9H2,(H,21,22,23).

What are the key properties of 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol?

2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol has a molecular weight of 744.81 g/mol, XLogP of 4.85, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol is sourced from PubChem (CID 87387764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).