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

C33H36N8O4 — CID 122511899

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

(Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile (PubChem CID 122511899) has the molecular formula C33H36N8O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is (Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile
• PubChem CID: 122511899
• Molecular Formula: C33H36N8O4
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.29
• IUPAC Name: (Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile
• SMILES: CN(C1COC1)C(C)(C)/C=C(/C#N)C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C33H36N8O4/c1-33(2,38(3)25-19-44-20-25)17-22(18-34)31(42)39-15-13-24(14-16-39)41-30-28(29(35)36-21-37-30)40(32(41)43)23-9-11-27(12-10-23)45-26-7-5-4-6-8-26/h4-12,17,21,24-25H,13-16,19-20H2,1-3H3,(H2,35,36,37)/b22-17-
• InChIKey: TVOUQPZGQNUPEW-XLNRJJMWSA-N
• XLogP: 3.68
• TPSA: 144.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
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 (Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile?

The IUPAC name of (Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile (CID 122511899) is (Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile.

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

The canonical SMILES for (Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile is CN(C1COC1)C(C)(C)/C=C(/C#N)C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.

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

The InChIKey is TVOUQPZGQNUPEW-XLNRJJMWSA-N. The full InChI is InChI=1S/C33H36N8O4/c1-33(2,38(3)25-19-44-20-25)17-22(18-34)31(42)39-15-13-24(14-16-39)41-30-28(29(35)36-21-37-30)40(32(41)43)23-9-11-27(12-10-23)45-26-7-5-4-6-8-26/h4-12,17,21,24-25H,13-16,19-20H2,1-3H3,(H2,35,36,37)/b22-17-.

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

(Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile has a molecular weight of 608.70 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-[methyl(oxetan-3-yl)amino]pent-2-enenitrile is sourced from PubChem (CID 122511899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).