2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine

C32H35Cl2N7 — CID 143397385

About 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine

2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine (PubChem CID 143397385) has the molecular formula C32H35Cl2N7 and a molecular weight of 588.59 g/mol. Its IUPAC name is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine
• PubChem CID: 143397385
• Molecular Formula: C32H35Cl2N7
• Molecular Weight: 588.59 g/mol
• Exact Mass: 587.23
• IUPAC Name: 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine
• SMILES: Clc1ccc(C(c2ccc(Cl)cc2)N2CCN(Cc3nc(NCCCN4C=NCC4)c4ccccc4n3)CC2)cc1
• InChI: InChI=1S/C32H35Cl2N7/c33-26-10-6-24(7-11-26)31(25-8-12-27(34)13-9-25)41-20-18-39(19-21-41)22-30-37-29-5-2-1-4-28(29)32(38-30)36-14-3-16-40-17-15-35-23-40/h1-2,4-13,23,31H,3,14-22H2,(H,36,37,38)
• InChIKey: IGIMHFQYUKTNHN-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 59.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine?

The IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine (CID 143397385) is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine.

What is the SMILES notation for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine?

The canonical SMILES for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine is Clc1ccc(C(c2ccc(Cl)cc2)N2CCN(Cc3nc(NCCCN4C=NCC4)c4ccccc4n3)CC2)cc1.

What is the InChIKey of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine?

The InChIKey is IGIMHFQYUKTNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N7/c33-26-10-6-24(7-11-26)31(25-8-12-27(34)13-9-25)41-20-18-39(19-21-41)22-30-37-29-5-2-1-4-28(29)32(38-30)36-14-3-16-40-17-15-35-23-40/h1-2,4-13,23,31H,3,14-22H2,(H,36,37,38).

What are the key properties of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine?

2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine has a molecular weight of 588.59 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine is sourced from PubChem (CID 143397385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).