2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide

C31H34N8O3 — CID 159954452

About 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide

2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide (PubChem CID 159954452) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
• PubChem CID: 159954452
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
• SMILES: CC[C@H](Nc1nc(C)nc(C)c1C#N)c1nc2cccc(N3CCC(CC(=O)NO)CC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H34N8O3/c1-4-24(35-29-23(18-32)19(2)33-20(3)34-29)30-36-25-11-8-12-26(38-15-13-21(14-16-38)17-27(40)37-42)28(25)31(41)39(30)22-9-6-5-7-10-22/h5-12,21,24,42H,4,13-17H2,1-3H3,(H,37,40)(H,33,34,35)/t24-/m0/s1
• InChIKey: SWKKMITULTZKPD-DEOSSOPVSA-N
• XLogP: 4.34
• TPSA: 149.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide?

The IUPAC name of 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide (CID 159954452) is 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide.

What is the SMILES notation for 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide?

The canonical SMILES for 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide is CC[C@H](Nc1nc(C)nc(C)c1C#N)c1nc2cccc(N3CCC(CC(=O)NO)CC3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide?

The InChIKey is SWKKMITULTZKPD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-4-24(35-29-23(18-32)19(2)33-20(3)34-29)30-36-25-11-8-12-26(38-15-13-21(14-16-38)17-27(40)37-42)28(25)31(41)39(30)22-9-6-5-7-10-22/h5-12,21,24,42H,4,13-17H2,1-3H3,(H,37,40)(H,33,34,35)/t24-/m0/s1.

What are the key properties of 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide?

2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide has a molecular weight of 566.67 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide is sourced from PubChem (CID 159954452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).