N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide

C27H26N4O4 — CID 87744480

About N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide

N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide (PubChem CID 87744480) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide.

Molecular Properties

• Compound Name: N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide
• PubChem CID: 87744480
• Molecular Formula: C27H26N4O4
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.20
• IUPAC Name: N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide
• SMILES: COc1cc2ncnc(NC(C)c3ccccc3)c2cc1-c1ccc(C#CCCCC(=O)NO)o1
• InChI: InChI=1S/C27H26N4O4/c1-18(19-9-5-3-6-10-19)30-27-21-15-22(25(34-2)16-23(21)28-17-29-27)24-14-13-20(35-24)11-7-4-8-12-26(32)31-33/h3,5-6,9-10,13-18,33H,4,8,12H2,1-2H3,(H,31,32)(H,28,29,30)
• InChIKey: GUZHSYBKATVIOF-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 109.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide?

The IUPAC name of N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide (CID 87744480) is N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide.

What is the SMILES notation for N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide?

The canonical SMILES for N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide is COc1cc2ncnc(NC(C)c3ccccc3)c2cc1-c1ccc(C#CCCCC(=O)NO)o1.

What is the InChIKey of N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide?

The InChIKey is GUZHSYBKATVIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-18(19-9-5-3-6-10-19)30-27-21-15-22(25(34-2)16-23(21)28-17-29-27)24-14-13-20(35-24)11-7-4-8-12-26(32)31-33/h3,5-6,9-10,13-18,33H,4,8,12H2,1-2H3,(H,31,32)(H,28,29,30).

What are the key properties of N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide?

N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide has a molecular weight of 470.53 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-6-[5-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]furan-2-yl]hex-5-ynamide is sourced from PubChem (CID 87744480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).