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

C31H32N8O3 — CID 122511486

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

(Z)-2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile (PubChem CID 122511486) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is (Z)-2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile
• PubChem CID: 122511486
• Molecular Formula: C31H32N8O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: (Z)-2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile
• SMILES: CC(C)(/C=C(/C#N)C(=O)N1CC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCC1
• InChI: InChI=1S/C31H32N8O3/c1-31(2,37-13-6-14-37)15-22(16-32)29(40)36-17-21(18-36)19-38-28-26(27(33)34-20-35-28)39(30(38)41)23-9-11-25(12-10-23)42-24-7-4-3-5-8-24/h3-5,7-12,15,20-21H,6,13-14,17-19H2,1-2H3,(H2,33,34,35)/b22-15-
• InChIKey: AEUIUHYYYOMCOI-JCMHNJIXSA-N
• XLogP: 3.35
• TPSA: 135.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile?

The IUPAC name of (Z)-2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile (CID 122511486) is (Z)-2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile.

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

The canonical SMILES for (Z)-2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile is CC(C)(/C=C(/C#N)C(=O)N1CC(Cn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCC1.

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

The InChIKey is AEUIUHYYYOMCOI-JCMHNJIXSA-N. The full InChI is InChI=1S/C31H32N8O3/c1-31(2,37-13-6-14-37)15-22(16-32)29(40)36-17-21(18-36)19-38-28-26(27(33)34-20-35-28)39(30(38)41)23-9-11-25(12-10-23)42-24-7-4-3-5-8-24/h3-5,7-12,15,20-21H,6,13-14,17-19H2,1-2H3,(H2,33,34,35)/b22-15-.

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

(Z)-2-[3-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile has a molecular weight of 564.65 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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]methyl]azetidine-1-carbonyl]-4-(azetidin-1-yl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 122511486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).