N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide

C29H24N8O3 — CID 142506013

About N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide

N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide (PubChem CID 142506013) has the molecular formula C29H24N8O3 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide
• PubChem CID: 142506013
• Molecular Formula: C29H24N8O3
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide
• SMILES: CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(-c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H24N8O3/c1-2-21(34-26-24-25(31-15-30-24)32-16-33-26)27-35-22-10-6-9-20(17-11-13-18(14-12-17)28(38)36-40)23(22)29(39)37(27)19-7-4-3-5-8-19/h3-16,21,40H,2H2,1H3,(H,36,38)(H2,30,31,32,33,34)/t21-/m0/s1
• InChIKey: NBUBHYJTHALYNG-NRFANRHFSA-N
• XLogP: 4.40
• TPSA: 150.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide?

The IUPAC name of N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide (CID 142506013) is N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide.

What is the SMILES notation for N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide?

The canonical SMILES for N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(-c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide?

The InChIKey is NBUBHYJTHALYNG-NRFANRHFSA-N. The full InChI is InChI=1S/C29H24N8O3/c1-2-21(34-26-24-25(31-15-30-24)32-16-33-26)27-35-22-10-6-9-20(17-11-13-18(14-12-17)28(38)36-40)23(22)29(39)37(27)19-7-4-3-5-8-19/h3-16,21,40H,2H2,1H3,(H,36,38)(H2,30,31,32,33,34)/t21-/m0/s1.

What are the key properties of N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide?

N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide has a molecular weight of 532.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide is sourced from PubChem (CID 142506013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).