N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide

C31H38N4O5 — CID 127042644

About N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide

N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide (PubChem CID 127042644) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide
• PubChem CID: 127042644
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide
• SMILES: COCCOc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1OCCOC
• InChI: InChI=1S/C31H38N4O5/c1-37-7-9-39-27-14-25-26(15-28(27)40-10-8-38-2)32-19-33-29(25)34-24-5-3-23(4-6-24)30(36)35-31-16-20-11-21(17-31)13-22(12-20)18-31/h3-6,14-15,19-22H,7-13,16-18H2,1-2H3,(H,35,36)(H,32,33,34)
• InChIKey: WDSCXVWICBGGBP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide?

The IUPAC name of N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide (CID 127042644) is N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide.

What is the SMILES notation for N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide?

The canonical SMILES for N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide is COCCOc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1OCCOC.

What is the InChIKey of N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide?

The InChIKey is WDSCXVWICBGGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-37-7-9-39-27-14-25-26(15-28(27)40-10-8-38-2)32-19-33-29(25)34-24-5-3-23(4-6-24)30(36)35-31-16-20-11-21(17-31)13-22(12-20)18-31/h3-6,14-15,19-22H,7-13,16-18H2,1-2H3,(H,35,36)(H,32,33,34).

What are the key properties of N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide?

N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide has a molecular weight of 546.67 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 127042644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).