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

C32H34N8O3 — CID 122512044

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

2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile (PubChem CID 122512044) has the molecular formula C32H34N8O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile
• PubChem CID: 122512044
• Molecular Formula: C32H34N8O3
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.28
• IUPAC Name: 2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile
• SMILES: CC(C)(C=C(C#N)C(=O)N1CC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCCCC1
• InChI: InChI=1S/C32H34N8O3/c1-32(2,38-15-7-4-8-16-38)17-22(18-33)30(41)37-19-24(20-37)40-29-27(28(34)35-21-36-29)39(31(40)42)23-11-13-26(14-12-23)43-25-9-5-3-6-10-25/h3,5-6,9-14,17,21,24H,4,7-8,15-16,19-20H2,1-2H3,(H2,34,35,36)
• InChIKey: IXUSHYOKVBRFIE-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 135.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	4.05
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 2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile?

The IUPAC name of 2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile (CID 122512044) is 2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile.

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

The canonical SMILES for 2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCCCC1.

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

The InChIKey is IXUSHYOKVBRFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O3/c1-32(2,38-15-7-4-8-16-38)17-22(18-33)30(41)37-19-24(20-37)40-29-27(28(34)35-21-36-29)39(31(40)42)23-11-13-26(14-12-23)43-25-9-5-3-6-10-25/h3,5-6,9-14,17,21,24H,4,7-8,15-16,19-20H2,1-2H3,(H2,34,35,36).

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

2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile has a molecular weight of 578.68 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methyl-4-piperidin-1-ylpent-2-enenitrile is sourced from PubChem (CID 122512044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).