(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile

C31H34N8O3 — CID 122511602

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

(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile (PubChem CID 122511602) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile
• PubChem CID: 122511602
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile
• SMILES: CC(C)NC(C)(C)/C=C(/C#N)C(=O)N1CC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C31H34N8O3/c1-20(2)36-31(3,4)16-21(17-32)29(40)37-15-14-23(37)18-38-28-26(27(33)34-19-35-28)39(30(38)41)22-10-12-25(13-11-22)42-24-8-6-5-7-9-24/h5-13,16,19-20,23,36H,14-15,18H2,1-4H3,(H2,33,34,35)/b21-16-/t23-/m0/s1
• InChIKey: DSUMOFMQYRJUET-ODFZLOHPSA-N
• XLogP: 3.78
• TPSA: 144.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.78
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 (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile?

The IUPAC name of (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile (CID 122511602) is (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile.

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

The canonical SMILES for (Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile is CC(C)NC(C)(C)/C=C(/C#N)C(=O)N1CC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.

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

The InChIKey is DSUMOFMQYRJUET-ODFZLOHPSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-20(2)36-31(3,4)16-21(17-32)29(40)37-15-14-23(37)18-38-28-26(27(33)34-19-35-28)39(30(38)41)22-10-12-25(13-11-22)42-24-8-6-5-7-9-24/h5-13,16,19-20,23,36H,14-15,18H2,1-4H3,(H2,33,34,35)/b21-16-/t23-/m0/s1.

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

(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile has a molecular weight of 566.67 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 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]azetidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile is sourced from PubChem (CID 122511602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).