(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile

C33H36N8O3 — CID 122511470

About (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile

(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile (PubChem CID 122511470) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile
• PubChem CID: 122511470
• Molecular Formula: C33H36N8O3
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.29
• IUPAC Name: (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile
• SMILES: CC(C)(/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)N1CCCC1
• InChI: InChI=1S/C33H36N8O3/c1-33(2,38-16-6-7-17-38)19-23(20-34)31(42)39-18-8-9-25(39)21-40-30-28(29(35)36-22-37-30)41(32(40)43)24-12-14-27(15-13-24)44-26-10-4-3-5-11-26/h3-5,10-15,19,22,25H,6-9,16-18,21H2,1-2H3,(H2,35,36,37)/b23-19-/t25-/m0/s1
• InChIKey: CHACOOPMDASCPK-VQZNFWSPSA-N
• XLogP: 4.27
• TPSA: 135.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
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 (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile?

The IUPAC name of (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile (CID 122511470) is (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile.

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

The canonical SMILES for (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile is CC(C)(/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)N1CCCC1.

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

The InChIKey is CHACOOPMDASCPK-VQZNFWSPSA-N. The full InChI is InChI=1S/C33H36N8O3/c1-33(2,38-16-6-7-17-38)19-23(20-34)31(42)39-18-8-9-25(39)21-40-30-28(29(35)36-22-37-30)41(32(40)43)24-12-14-27(15-13-24)44-26-10-4-3-5-11-26/h3-5,10-15,19,22,25H,6-9,16-18,21H2,1-2H3,(H2,35,36,37)/b23-19-/t25-/m0/s1.

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

(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile has a molecular weight of 592.70 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-pyrrolidin-1-ylpent-2-enenitrile is sourced from PubChem (CID 122511470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).