4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide

C31H31N9O4 — CID 142506274

About 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide

4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide (PubChem CID 142506274) has the molecular formula C31H31N9O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide
• PubChem CID: 142506274
• Molecular Formula: C31H31N9O4
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.25
• IUPAC Name: 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide
• SMILES: CC[C@H](Nc1nc(C)nc(N)c1C(N)=O)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H31N9O4/c1-3-21(37-28-25(27(33)41)26(32)35-17(2)36-28)29-38-23-11-7-10-22(24(23)31(43)40(29)20-8-5-4-6-9-20)34-16-18-12-14-19(15-13-18)30(42)39-44/h4-15,21,34,44H,3,16H2,1-2H3,(H2,33,41)(H,39,42)(H3,32,35,36,37)/t21-/m0/s1
• InChIKey: YOMFYPYLBYVDSX-NRFANRHFSA-N
• XLogP: 3.46
• TPSA: 203.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
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 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide?

The IUPAC name of 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide (CID 142506274) is 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide is CC[C@H](Nc1nc(C)nc(N)c1C(N)=O)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide?

The InChIKey is YOMFYPYLBYVDSX-NRFANRHFSA-N. The full InChI is InChI=1S/C31H31N9O4/c1-3-21(37-28-25(27(33)41)26(32)35-17(2)36-28)29-38-23-11-7-10-22(24(23)31(43)40(29)20-8-5-4-6-9-20)34-16-18-12-14-19(15-13-18)30(42)39-44/h4-15,21,34,44H,3,16H2,1-2H3,(H2,33,41)(H,39,42)(H3,32,35,36,37)/t21-/m0/s1.

What are the key properties of 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide?

4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide has a molecular weight of 593.65 g/mol, XLogP of 3.46, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 142506274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).