N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide

C29H32N6O4 — CID 71471023

About N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide

N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide (PubChem CID 71471023) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
• PubChem CID: 71471023
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
• SMILES: COc1cc2ncnc(Nc3ccc(C(=O)Nc4ccccc4N)cc3)c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C29H32N6O4/c1-37-26-18-25-22(17-27(26)39-14-4-11-35-12-15-38-16-13-35)28(32-19-31-25)33-21-9-7-20(8-10-21)29(36)34-24-6-3-2-5-23(24)30/h2-3,5-10,17-19H,4,11-16,30H2,1H3,(H,34,36)(H,31,32,33)
• InChIKey: WDOGCXAEDCAQGJ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 123.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide (CID 71471023) is N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide is COc1cc2ncnc(Nc3ccc(C(=O)Nc4ccccc4N)cc3)c2cc1OCCCN1CCOCC1.

What is the InChIKey of N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?

The InChIKey is WDOGCXAEDCAQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-37-26-18-25-22(17-27(26)39-14-4-11-35-12-15-38-16-13-35)28(32-19-31-25)33-21-9-7-20(8-10-21)29(36)34-24-6-3-2-5-23(24)30/h2-3,5-10,17-19H,4,11-16,30H2,1H3,(H,34,36)(H,31,32,33).

What are the key properties of N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide?

N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide has a molecular weight of 528.61 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 71471023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).