3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide

C28H21N7O3 — CID 154061145

About 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide

3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide (PubChem CID 154061145) has the molecular formula C28H21N7O3 and a molecular weight of 503.52 g/mol. Its IUPAC name is 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide
• PubChem CID: 154061145
• Molecular Formula: C28H21N7O3
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.17
• IUPAC Name: 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide
• SMILES: CNC(=O)C(C#N)=Cc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C28H21N7O3/c1-31-27(36)19(16-29)14-18-6-5-7-21(15-18)35-26-24(25(30)32-17-33-26)34(28(35)37)20-10-12-23(13-11-20)38-22-8-3-2-4-9-22/h2-15,17H,1H3,(H,31,36)(H2,30,32,33)
• InChIKey: CPOHXQTYKHGVQZ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 140.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide?

The IUPAC name of 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide (CID 154061145) is 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide.

What is the SMILES notation for 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide?

The canonical SMILES for 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide is CNC(=O)C(C#N)=Cc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.

What is the InChIKey of 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide?

The InChIKey is CPOHXQTYKHGVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O3/c1-31-27(36)19(16-29)14-18-6-5-7-21(15-18)35-26-24(25(30)32-17-33-26)34(28(35)37)20-10-12-23(13-11-20)38-22-8-3-2-4-9-22/h2-15,17H,1H3,(H,31,36)(H2,30,32,33).

What are the key properties of 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide?

3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 503.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 154061145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).