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

C27H26N8O3 — CID 122511868

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

4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 122511868) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile
• PubChem CID: 122511868
• Molecular Formula: C27H26N8O3
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.21
• IUPAC Name: 4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile
• SMILES: CC(C)(N)C=C(C#N)C(=O)N1CC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H26N8O3/c1-27(2,30)12-17(13-28)25(36)33-14-19(15-33)35-24-22(23(29)31-16-32-24)34(26(35)37)18-8-10-21(11-9-18)38-20-6-4-3-5-7-20/h3-12,16,19H,14-15,30H2,1-2H3,(H2,29,31,32)
• InChIKey: MEECOSFPWFYNSL-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 158.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
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 4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile?

The IUPAC name of 4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 122511868) is 4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile.

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

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

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

The InChIKey is MEECOSFPWFYNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3/c1-27(2,30)12-17(13-28)25(36)33-14-19(15-33)35-24-22(23(29)31-16-32-24)34(26(35)37)18-8-10-21(11-9-18)38-20-6-4-3-5-7-20/h3-12,16,19H,14-15,30H2,1-2H3,(H2,29,31,32).

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

4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 510.56 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 122511868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).