2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile

C30H31N7O4 — CID 122511505

About 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile

2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile (PubChem CID 122511505) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile
• PubChem CID: 122511505
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CO
• InChI: InChI=1S/C30H31N7O4/c1-30(2,18-38)15-20(16-31)28(39)35-14-6-7-22(17-35)37-27-25(26(32)33-19-34-27)36(29(37)40)21-10-12-24(13-11-21)41-23-8-4-3-5-9-23/h3-5,8-13,15,19,22,38H,6-7,14,17-18H2,1-2H3,(H2,32,33,34)/t22-/m0/s1
• InChIKey: WEQBPFJORUQDCD-QFIPXVFZSA-N
• XLogP: 3.59
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	3.59
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 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile?

The IUPAC name of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile (CID 122511505) is 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile.

What is the SMILES notation for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile?

The canonical SMILES for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CO.

What is the InChIKey of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile?

The InChIKey is WEQBPFJORUQDCD-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-30(2,18-38)15-20(16-31)28(39)35-14-6-7-22(17-35)37-27-25(26(32)33-19-34-27)36(29(37)40)21-10-12-24(13-11-21)41-23-8-4-3-5-9-23/h3-5,8-13,15,19,22,38H,6-7,14,17-18H2,1-2H3,(H2,32,33,34)/t22-/m0/s1.

What are the key properties of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile?

2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile has a molecular weight of 553.62 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 122511505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).