2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

C28H27N7O3 — CID 122512000

About 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 122512000) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
• PubChem CID: 122512000
• Molecular Formula: C28H27N7O3
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
• SMILES: CC(C)C=C(C#N)C(=O)N1CC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H27N7O3/c1-18(2)14-19(15-29)27(36)33-13-12-21(16-33)35-26-24(25(30)31-17-32-26)34(28(35)37)20-8-10-23(11-9-20)38-22-6-4-3-5-7-22/h3-11,14,17-18,21H,12-13,16H2,1-2H3,(H2,30,31,32)/t21-/m0/s1
• InChIKey: JCGXUEUVKVHANB-NRFANRHFSA-N
• XLogP: 3.84
• TPSA: 132.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
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 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The IUPAC name of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 122512000) is 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

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

The canonical SMILES for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is CC(C)C=C(C#N)C(=O)N1CC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The InChIKey is JCGXUEUVKVHANB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-18(2)14-19(15-29)27(36)33-13-12-21(16-33)35-26-24(25(30)31-17-32-26)34(28(35)37)20-8-10-23(11-9-20)38-22-6-4-3-5-7-22/h3-11,14,17-18,21H,12-13,16H2,1-2H3,(H2,30,31,32)/t21-/m0/s1.

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

2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 509.57 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 122512000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).