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

C30H33N9O3 — CID 137368244

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

2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide (PubChem CID 137368244) has the molecular formula C30H33N9O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is 2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
• PubChem CID: 137368244
• Molecular Formula: C30H33N9O3
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.27
• IUPAC Name: 2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
• SMILES: CCC(Nc1nc(N)nc(C)c1C#N)c1nc2cccc(N3CCC(CC(=O)NO)CC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H33N9O3/c1-3-22(34-27-21(17-31)18(2)33-30(32)36-27)28-35-23-10-7-11-24(38-14-12-19(13-15-38)16-25(40)37-42)26(23)29(41)39(28)20-8-5-4-6-9-20/h4-11,19,22,42H,3,12-16H2,1-2H3,(H,37,40)(H3,32,33,34,36)
• InChIKey: YYEUNMAJSAVCFC-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 175.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide (CID 137368244) is 2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide.

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

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

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

The InChIKey is YYEUNMAJSAVCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O3/c1-3-22(34-27-21(17-31)18(2)33-30(32)36-27)28-35-23-10-7-11-24(38-14-12-19(13-15-38)16-25(40)37-42)26(23)29(41)39(28)20-8-5-4-6-9-20/h4-11,19,22,42H,3,12-16H2,1-2H3,(H,37,40)(H3,32,33,34,36).

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

2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide has a molecular weight of 567.65 g/mol, XLogP of 3.61, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide is sourced from PubChem (CID 137368244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).