6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide

C28H33N7O3 — CID 142506119

About 6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide

6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide (PubChem CID 142506119) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
• PubChem CID: 142506119
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
• SMILES: CC[C@H](Nc1nc(N)ncc1C)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H33N7O3/c1-3-21(31-25-18(2)17-30-28(29)33-25)26-32-22-15-10-12-19(11-6-4-9-16-23(36)34-38)24(22)27(37)35(26)20-13-7-5-8-14-20/h5,7-8,10,12-15,17,21,38H,3-4,6,9,11,16H2,1-2H3,(H,34,36)(H3,29,30,31,33)/t21-/m0/s1
• InChIKey: HQFVEPZTMBPKDD-NRFANRHFSA-N
• XLogP: 4.24
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide?

The IUPAC name of 6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide (CID 142506119) is 6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide.

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

The canonical SMILES for 6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide is CC[C@H](Nc1nc(N)ncc1C)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1.

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

The InChIKey is HQFVEPZTMBPKDD-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-3-21(31-25-18(2)17-30-28(29)33-25)26-32-22-15-10-12-19(11-6-4-9-16-23(36)34-38)24(22)27(37)35(26)20-13-7-5-8-14-20/h5,7-8,10,12-15,17,21,38H,3-4,6,9,11,16H2,1-2H3,(H,34,36)(H3,29,30,31,33)/t21-/m0/s1.

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

6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide has a molecular weight of 515.62 g/mol, XLogP of 4.24, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 142506119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).