N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine

C39H45ClN8O2S — CID 145388263

About N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine

N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine (PubChem CID 145388263) has the molecular formula C39H45ClN8O2S and a molecular weight of 725.36 g/mol. Its IUPAC name is N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine
• PubChem CID: 145388263
• Molecular Formula: C39H45ClN8O2S
• Molecular Weight: 725.36 g/mol
• Exact Mass: 724.31
• IUPAC Name: N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine
• SMILES: CC(C)CN(C)CCCNc1ccc(SNc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C39H45ClN8O2S/c1-28(2)25-45(3)18-6-17-41-36-16-14-33(24-38(36)48(49)50)51-44-39-35-15-13-32(23-37(35)42-27-43-39)47-21-19-46(20-22-47)26-30-7-4-5-8-34(30)29-9-11-31(40)12-10-29/h4-5,7-16,23-24,27-28,41H,6,17-22,25-26H2,1-3H3,(H,42,43,44)
• InChIKey: CHJISMODWDFAPL-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 102.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.36
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine?

The IUPAC name of N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine (CID 145388263) is N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine.

What is the SMILES notation for N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine?

The canonical SMILES for N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine is CC(C)CN(C)CCCNc1ccc(SNc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine?

The InChIKey is CHJISMODWDFAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClN8O2S/c1-28(2)25-45(3)18-6-17-41-36-16-14-33(24-38(36)48(49)50)51-44-39-35-15-13-32(23-37(35)42-27-43-39)47-21-19-46(20-22-47)26-30-7-4-5-8-34(30)29-9-11-31(40)12-10-29/h4-5,7-16,23-24,27-28,41H,6,17-22,25-26H2,1-3H3,(H,42,43,44).

What are the key properties of N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine?

N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine has a molecular weight of 725.36 g/mol, XLogP of 8.69, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]amino]sulfanyl-2-nitrophenyl]-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine is sourced from PubChem (CID 145388263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).