4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide

C30H22N6O2 — CID 58192003

About 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide

4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide (PubChem CID 58192003) has the molecular formula C30H22N6O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
• PubChem CID: 58192003
• Molecular Formula: C30H22N6O2
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.18
• IUPAC Name: 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
• SMILES: C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
• InChI: InChI=1S/C30H22N6O2/c1-2-19-6-5-7-22(16-19)34-28-24-17-23(14-15-26(24)32-18-33-28)35-29(37)20-10-12-21(13-11-20)30(38)36-27-9-4-3-8-25(27)31/h1,3-18H,31H2,(H,35,37)(H,36,38)(H,32,33,34)
• InChIKey: FJXOZMGDPBTRIC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 122.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide (CID 58192003) is 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1.

What is the InChIKey of 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide?

The InChIKey is FJXOZMGDPBTRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N6O2/c1-2-19-6-5-7-22(16-19)34-28-24-17-23(14-15-26(24)32-18-33-28)35-29(37)20-10-12-21(13-11-20)30(38)36-27-9-4-3-8-25(27)31/h1,3-18H,31H2,(H,35,37)(H,36,38)(H,32,33,34).

What are the key properties of 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide?

4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide has a molecular weight of 498.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58192003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).