1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone

C32H38N6O — CID 58809510

About 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone

1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 58809510) has the molecular formula C32H38N6O and a molecular weight of 522.70 g/mol. Its IUPAC name is 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
• PubChem CID: 58809510
• Molecular Formula: C32H38N6O
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.31
• IUPAC Name: 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
• SMILES: CN(C)CCCNc1nc(CN2CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)nc2ccccc12
• InChI: InChI=1S/C32H38N6O/c1-36(2)18-8-17-33-32-28-11-6-7-12-29(28)34-30(35-32)24-37-19-21-38(22-20-37)31(39)23-25-13-15-27(16-14-25)26-9-4-3-5-10-26/h3-7,9-16H,8,17-24H2,1-2H3,(H,33,34,35)
• InChIKey: GIBVNLLDJQUXDR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?

The IUPAC name of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone (CID 58809510) is 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone.

What is the SMILES notation for 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?

The canonical SMILES for 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone is CN(C)CCCNc1nc(CN2CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)nc2ccccc12.

What is the InChIKey of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?

The InChIKey is GIBVNLLDJQUXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O/c1-36(2)18-8-17-33-32-28-11-6-7-12-29(28)34-30(35-32)24-37-19-21-38(22-20-37)31(39)23-25-13-15-27(16-14-25)26-9-4-3-5-10-26/h3-7,9-16H,8,17-24H2,1-2H3,(H,33,34,35).

What are the key properties of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?

1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 522.70 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 58809510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).