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

C30H32N8O3 — CID 122511736

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

2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile (PubChem CID 122511736) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile
• PubChem CID: 122511736
• Molecular Formula: C30H32N8O3
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile
• SMILES: CCNC(C)(C)C=C(C#N)C(=O)N1CC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C30H32N8O3/c1-4-35-30(2,3)16-20(17-31)28(39)36-15-14-22(36)18-37-27-25(26(32)33-19-34-27)38(29(37)40)21-10-12-24(13-11-21)41-23-8-6-5-7-9-23/h5-13,16,19,22,35H,4,14-15,18H2,1-3H3,(H2,32,33,34)/t22-/m0/s1
• InChIKey: VNOAYXYSIUQQBV-QFIPXVFZSA-N
• XLogP: 3.40
• TPSA: 144.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.40
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-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile?

The IUPAC name of 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile (CID 122511736) is 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile.

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

The canonical SMILES for 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile is CCNC(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 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile?

The InChIKey is VNOAYXYSIUQQBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-4-35-30(2,3)16-20(17-31)28(39)36-15-14-22(36)18-37-27-25(26(32)33-19-34-27)38(29(37)40)21-10-12-24(13-11-21)41-23-8-6-5-7-9-23/h5-13,16,19,22,35H,4,14-15,18H2,1-3H3,(H2,32,33,34)/t22-/m0/s1.

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

2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile has a molecular weight of 552.64 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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]azetidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile is sourced from PubChem (CID 122511736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).