N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide

C25H28N8O4 — CID 118366989

About N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide

N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide (PubChem CID 118366989) has the molecular formula C25H28N8O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide
• PubChem CID: 118366989
• Molecular Formula: C25H28N8O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide
• SMILES: COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(C(=O)NO)cc4)c3n2)cn1
• InChI: InChI=1S/C25H28N8O4/c1-36-20-7-6-19(15-27-20)22-29-23(32-10-12-37-13-11-32)21-24(30-22)33(16-28-21)9-8-26-14-17-2-4-18(5-3-17)25(34)31-35/h2-7,15-16,26,35H,8-14H2,1H3,(H,31,34)
• InChIKey: TVMUCZDLQIKGHP-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide?

The IUPAC name of N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide (CID 118366989) is N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide.

What is the SMILES notation for N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide?

The canonical SMILES for N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide is COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(C(=O)NO)cc4)c3n2)cn1.

What is the InChIKey of N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide?

The InChIKey is TVMUCZDLQIKGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4/c1-36-20-7-6-19(15-27-20)22-29-23(32-10-12-37-13-11-32)21-24(30-22)33(16-28-21)9-8-26-14-17-2-4-18(5-3-17)25(34)31-35/h2-7,15-16,26,35H,8-14H2,1H3,(H,31,34).

What are the key properties of N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide?

N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide has a molecular weight of 504.55 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide is sourced from PubChem (CID 118366989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).