(E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide

C31H34N8O4 — CID 122511537

About (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide

(E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide (PubChem CID 122511537) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide
• PubChem CID: 122511537
• Molecular Formula: C31H34N8O4
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.27
• IUPAC Name: (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide
• SMILES: C[C@@H](Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)NC(=O)/C(C#N)=C/C(C)(C)N1CCOCC1
• InChI: InChI=1S/C31H34N8O4/c1-21(36-29(40)22(18-32)17-31(2,3)37-13-15-42-16-14-37)19-38-28-26(27(33)34-20-35-28)39(30(38)41)23-9-11-25(12-10-23)43-24-7-5-4-6-8-24/h4-12,17,20-21H,13-16,19H2,1-3H3,(H,36,40)(H2,33,34,35)/b22-17+/t21-/m0/s1
• InChIKey: BWYFSUGZXLMUDU-LXDMNWQESA-N
• XLogP: 3.02
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide (CID 122511537) is (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide is C[C@@H](Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)NC(=O)/C(C#N)=C/C(C)(C)N1CCOCC1.

What is the InChIKey of (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide?

The InChIKey is BWYFSUGZXLMUDU-LXDMNWQESA-N. The full InChI is InChI=1S/C31H34N8O4/c1-21(36-29(40)22(18-32)17-31(2,3)37-13-15-42-16-14-37)19-38-28-26(27(33)34-20-35-28)39(30(38)41)23-9-11-25(12-10-23)43-24-7-5-4-6-8-24/h4-12,17,20-21H,13-16,19H2,1-3H3,(H,36,40)(H2,33,34,35)/b22-17+/t21-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide?

(E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide has a molecular weight of 582.67 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enamide is sourced from PubChem (CID 122511537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).