2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide

C27H36N8O3 — CID 21465385

About 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 21465385) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 21465385
• Molecular Formula: C27H36N8O3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
• SMILES: CCNc1cc2ncnc(NCc3ccccc3CN3CCN(CC(=O)NC(C)C)CC3)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H36N8O3/c1-4-28-24-14-23-22(13-25(24)35(37)38)27(31-18-30-23)29-15-20-7-5-6-8-21(20)16-33-9-11-34(12-10-33)17-26(36)32-19(2)3/h5-8,13-14,18-19,28H,4,9-12,15-17H2,1-3H3,(H,32,36)(H,29,30,31)
• InChIKey: VDPMHGSERNNXMU-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 128.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 21465385) is 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide is CCNc1cc2ncnc(NCc3ccccc3CN3CCN(CC(=O)NC(C)C)CC3)c2cc1[N+](=O)[O-].

What is the InChIKey of 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The InChIKey is VDPMHGSERNNXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-4-28-24-14-23-22(13-25(24)35(37)38)27(31-18-30-23)29-15-20-7-5-6-8-21(20)16-33-9-11-34(12-10-33)17-26(36)32-19(2)3/h5-8,13-14,18-19,28H,4,9-12,15-17H2,1-3H3,(H,32,36)(H,29,30,31).

What are the key properties of 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?

2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 520.64 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 21465385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).