N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide

C30H32N8O3 — CID 122511604

About N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide (PubChem CID 122511604) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide
• PubChem CID: 122511604
• Molecular Formula: C30H32N8O3
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide
• SMILES: CC(C)(CNC(=O)C(C#N)=C[C@@H]1CCCN1)Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C30H32N8O3/c1-30(2,17-34-28(39)20(16-31)15-21-7-6-14-33-21)18-37-27-25(26(32)35-19-36-27)38(29(37)40)22-10-12-24(13-11-22)41-23-8-4-3-5-9-23/h3-5,8-13,15,19,21,33H,6-7,14,17-18H2,1-2H3,(H,34,39)(H2,32,35,36)/t21-/m0/s1
• InChIKey: BZAVFLXRAXTEBN-NRFANRHFSA-N
• XLogP: 3.30
• TPSA: 152.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
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 N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide?

The IUPAC name of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide (CID 122511604) is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide is CC(C)(CNC(=O)C(C#N)=C[C@@H]1CCCN1)Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.

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

The InChIKey is BZAVFLXRAXTEBN-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-30(2,17-34-28(39)20(16-31)15-21-7-6-14-33-21)18-37-27-25(26(32)35-19-36-27)38(29(37)40)22-10-12-24(13-11-22)41-23-8-4-3-5-9-23/h3-5,8-13,15,19,21,33H,6-7,14,17-18H2,1-2H3,(H,34,39)(H2,32,35,36)/t21-/m0/s1.

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

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide has a molecular weight of 552.64 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2,2-dimethylpropyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 122511604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).