2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile

C33H37N9O3 — CID 122511800

About 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile

2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile (PubChem CID 122511800) has the molecular formula C33H37N9O3 and a molecular weight of 607.72 g/mol. Its IUPAC name is 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile
• PubChem CID: 122511800
• Molecular Formula: C33H37N9O3
• Molecular Weight: 607.72 g/mol
• Exact Mass: 607.30
• IUPAC Name: 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCNCC1
• InChI: InChI=1S/C33H37N9O3/c1-33(2,40-17-14-36-15-18-40)19-23(20-34)31(43)39-16-6-7-25(21-39)42-30-28(29(35)37-22-38-30)41(32(42)44)24-10-12-27(13-11-24)45-26-8-4-3-5-9-26/h3-5,8-13,19,22,25,36H,6-7,14-18,21H2,1-2H3,(H2,35,37,38)/t25-/m0/s1
• InChIKey: IZGQOSDWYXTGAU-VWLOTQADSA-N
• XLogP: 3.25
• TPSA: 147.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.72
LogP ≤ 5	3.25
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-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile?

The IUPAC name of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile (CID 122511800) is 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile.

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

The canonical SMILES for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCNCC1.

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

The InChIKey is IZGQOSDWYXTGAU-VWLOTQADSA-N. The full InChI is InChI=1S/C33H37N9O3/c1-33(2,40-17-14-36-15-18-40)19-23(20-34)31(43)39-16-6-7-25(21-39)42-30-28(29(35)37-22-38-30)41(32(42)44)24-10-12-27(13-11-24)45-26-8-4-3-5-9-26/h3-5,8-13,19,22,25,36H,6-7,14-18,21H2,1-2H3,(H2,35,37,38)/t25-/m0/s1.

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

2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile has a molecular weight of 607.72 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile is sourced from PubChem (CID 122511800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).