(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide

C31H35N7O4 — CID 122511892

About (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide

(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide (PubChem CID 122511892) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide
• PubChem CID: 122511892
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide
• SMILES: CCOC(C)(C)/C=C(\C#N)C(=O)NCC(C)(C)Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C31H35N7O4/c1-6-41-31(4,5)16-21(17-32)28(39)34-18-30(2,3)19-37-27-25(26(33)35-20-36-27)38(29(37)40)22-12-14-24(15-13-22)42-23-10-8-7-9-11-23/h7-16,20H,6,18-19H2,1-5H3,(H,34,39)(H2,33,35,36)/b21-16+
• InChIKey: CCKQCWYXVBYVDI-LTGZKZEYSA-N
• XLogP: 4.36
• TPSA: 150.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	4.36
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 (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide?

The IUPAC name of (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide (CID 122511892) is (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide.

What is the SMILES notation for (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide?

The canonical SMILES for (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide is CCOC(C)(C)/C=C(\C#N)C(=O)NCC(C)(C)Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.

What is the InChIKey of (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide?

The InChIKey is CCKQCWYXVBYVDI-LTGZKZEYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-6-41-31(4,5)16-21(17-32)28(39)34-18-30(2,3)19-37-27-25(26(33)35-20-36-27)38(29(37)40)22-12-14-24(15-13-22)42-23-10-8-7-9-11-23/h7-16,20H,6,18-19H2,1-5H3,(H,34,39)(H2,33,35,36)/b21-16+.

What are the key properties of (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide?

(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide has a molecular weight of 569.67 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-4-ethoxy-4-methylpent-2-enamide is sourced from PubChem (CID 122511892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).