[1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol

C26H30N8O3 — CID 139838763

About [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol

[1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (PubChem CID 139838763) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
• PubChem CID: 139838763
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
• SMILES: CCNc1cc2nc(-n3ccnc3)nc(NCc3ccccc3N3CCC(CO)CC3)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H30N8O3/c1-2-28-22-14-21-20(13-24(22)34(36)37)25(31-26(30-21)33-12-9-27-17-33)29-15-19-5-3-4-6-23(19)32-10-7-18(16-35)8-11-32/h3-6,9,12-14,17-18,28,35H,2,7-8,10-11,15-16H2,1H3,(H,29,30,31)
• InChIKey: BCWOZFAYJYFBOT-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?

The IUPAC name of [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (CID 139838763) is [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.

What is the SMILES notation for [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?

The canonical SMILES for [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is CCNc1cc2nc(-n3ccnc3)nc(NCc3ccccc3N3CCC(CO)CC3)c2cc1[N+](=O)[O-].

What is the InChIKey of [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?

The InChIKey is BCWOZFAYJYFBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-2-28-22-14-21-20(13-24(22)34(36)37)25(31-26(30-21)33-12-9-27-17-33)29-15-19-5-3-4-6-23(19)32-10-7-18(16-35)8-11-32/h3-6,9,12-14,17-18,28,35H,2,7-8,10-11,15-16H2,1H3,(H,29,30,31).

What are the key properties of [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?

[1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 502.58 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 139838763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).