2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile

C32H34N8O4 — CID 122511903

About 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile

2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (PubChem CID 122511903) has the molecular formula C32H34N8O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
• PubChem CID: 122511903
• Molecular Formula: C32H34N8O4
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.27
• IUPAC Name: 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
• SMILES: CC(C)(C=C(C#N)C(=O)N1CC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCOCC1
• InChI: InChI=1S/C32H34N8O4/c1-32(2,38-12-14-43-15-13-38)16-23(17-33)30(41)37-18-22(19-37)20-39-29-27(28(34)35-21-36-29)40(31(39)42)24-8-10-26(11-9-24)44-25-6-4-3-5-7-25/h3-11,16,21-22H,12-15,18-20H2,1-2H3,(H2,34,35,36)
• InChIKey: XIYPIAQNBRMULY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 144.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?

The IUPAC name of 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (CID 122511903) is 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile.

What is the SMILES notation for 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?

The canonical SMILES for 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCOCC1.

What is the InChIKey of 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?

The InChIKey is XIYPIAQNBRMULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O4/c1-32(2,38-12-14-43-15-13-38)16-23(17-33)30(41)37-18-22(19-37)20-39-29-27(28(34)35-21-36-29)40(31(39)42)24-8-10-26(11-9-24)44-25-6-4-3-5-7-25/h3-11,16,21-22H,12-15,18-20H2,1-2H3,(H2,34,35,36).

What are the key properties of 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?

2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile has a molecular weight of 594.68 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile is sourced from PubChem (CID 122511903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).