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

C31H32N8O4 — CID 122511911

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

(Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (PubChem CID 122511911) has the molecular formula C31H32N8O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is (Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
• PubChem CID: 122511911
• Molecular Formula: C31H32N8O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.25
• IUPAC Name: (Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
• SMILES: CC(C)(/C=C(/C#N)C(=O)N1CC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCOCC1
• InChI: InChI=1S/C31H32N8O4/c1-31(2,37-12-14-42-15-13-37)16-21(17-32)29(40)36-18-23(19-36)39-28-26(27(33)34-20-35-28)38(30(39)41)22-8-10-25(11-9-22)43-24-6-4-3-5-7-24/h3-11,16,20,23H,12-15,18-19H2,1-2H3,(H2,33,34,35)/b21-16-
• InChIKey: IHWWLTWAIAREIW-PGMHBOJBSA-N
• XLogP: 2.90
• TPSA: 144.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	2.90
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 (Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?

The IUPAC name of (Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (CID 122511911) is (Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile.

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

The canonical SMILES for (Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile is CC(C)(/C=C(/C#N)C(=O)N1CC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCOCC1.

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

The InChIKey is IHWWLTWAIAREIW-PGMHBOJBSA-N. The full InChI is InChI=1S/C31H32N8O4/c1-31(2,37-12-14-42-15-13-37)16-21(17-32)29(40)36-18-23(19-36)39-28-26(27(33)34-20-35-28)38(30(39)41)22-8-10-25(11-9-22)43-24-6-4-3-5-7-24/h3-11,16,20,23H,12-15,18-19H2,1-2H3,(H2,33,34,35)/b21-16-.

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

(Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile has a molecular weight of 580.65 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile is sourced from PubChem (CID 122511911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).