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

C32H34N8O4 — CID 122511646

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

2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile (PubChem CID 122511646) has the molecular formula C32H34N8O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile
• PubChem CID: 122511646
• Molecular Formula: C32H34N8O4
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.27
• IUPAC Name: 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)NC1COC1
• InChI: InChI=1S/C32H34N8O4/c1-32(2,37-22-18-43-19-22)15-21(16-33)30(41)38-14-6-7-24(38)17-39-29-27(28(34)35-20-36-29)40(31(39)42)23-10-12-26(13-11-23)44-25-8-4-3-5-9-25/h3-5,8-13,15,20,22,24,37H,6-7,14,17-19H2,1-2H3,(H2,34,35,36)/t24-/m0/s1
• InChIKey: PUKAATOGVDVLGB-DEOSSOPVSA-N
• XLogP: 3.16
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	3.16
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 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile?

The IUPAC name of 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile (CID 122511646) is 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile.

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

The canonical SMILES for 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)NC1COC1.

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

The InChIKey is PUKAATOGVDVLGB-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H34N8O4/c1-32(2,37-22-18-43-19-22)15-21(16-33)30(41)38-14-6-7-24(38)17-39-29-27(28(34)35-20-36-29)40(31(39)42)23-10-12-26(13-11-23)44-25-8-4-3-5-9-25/h3-5,8-13,15,20,22,24,37H,6-7,14,17-19H2,1-2H3,(H2,34,35,36)/t24-/m0/s1.

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

2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile has a molecular weight of 594.68 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile is sourced from PubChem (CID 122511646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).