3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole

C29H29N7O3 — CID 171521406

About 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole

3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole (PubChem CID 171521406) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole
• PubChem CID: 171521406
• Molecular Formula: C29H29N7O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole
• SMILES: C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CCCn3cnc4ncncc43)cc2)on1
• InChI: InChI=1S/C29H29N7O3/c1-21(38-27-7-3-5-15-37-27)29-31-12-14-35(29)18-24-16-26(39-34-24)23-10-8-22(9-11-23)6-2-4-13-36-20-33-28-25(36)17-30-19-32-28/h8-12,14,16-17,19-21,27H,3-5,7,13,15,18H2,1H3/t21-,27?/m0/s1
• InChIKey: LBOMVAPQACBJEP-LWAJAQLZSA-N
• XLogP: 4.77
• TPSA: 105.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole?

The IUPAC name of 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole (CID 171521406) is 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole.

What is the SMILES notation for 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole?

The canonical SMILES for 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#CCCn3cnc4ncncc43)cc2)on1.

What is the InChIKey of 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole?

The InChIKey is LBOMVAPQACBJEP-LWAJAQLZSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-21(38-27-7-3-5-15-37-27)29-31-12-14-35(29)18-24-16-26(39-34-24)23-10-8-22(9-11-23)6-2-4-13-36-20-33-28-25(36)17-30-19-32-28/h8-12,14,16-17,19-21,27H,3-5,7,13,15,18H2,1H3/t21-,27?/m0/s1.

What are the key properties of 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole?

3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole has a molecular weight of 523.60 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-5-[4-(4-purin-7-ylbut-1-ynyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 171521406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).