[7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C27H36N8O5 — CID 146348542

About [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348542) has the molecular formula C27H36N8O5 and a molecular weight of 552.64 g/mol. Its IUPAC name is [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146348542
• Molecular Formula: C27H36N8O5
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.28
• IUPAC Name: [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CC(C)Cc1ncnc2nc(Cn3cccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12
• InChI: InChI=1S/C27H36N8O5/c1-17(2)14-19-23-24(29-16-28-19)32-21(31-23)15-35-13-9-10-18(26(35)38)30-25(37)20(40-27(39)34(5)6)11-7-8-12-22(36)33(3)4/h8-10,12-13,16-17,20H,7,11,14-15H2,1-6H3,(H,30,37)(H,28,29,31,32)
• InChIKey: WCGJCWUZIVSRTG-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348542) is [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CC(C)Cc1ncnc2nc(Cn3cccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12.

What is the InChIKey of [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is WCGJCWUZIVSRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O5/c1-17(2)14-19-23-24(29-16-28-19)32-21(31-23)15-35-13-9-10-18(26(35)38)30-25(37)20(40-27(39)34(5)6)11-7-8-12-22(36)33(3)4/h8-10,12-13,16-17,20H,7,11,14-15H2,1-6H3,(H,30,37)(H,28,29,31,32).

What are the key properties of [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 552.64 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).