8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid

C40H56BBrN10O10Si2 — CID 157462799

IUPAC8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid
SMILESCC(=O)Cn1c(=O)c2c(nc(-c3ccncc3)n2COCC[Si](C)(C)C)n(C)c1=O.CC(=O)Cn1c(=O)c2c(nc(Br)n2COCC[Si](C)(C)C)n(C)c1=O.OB(O)c1ccncc1
InChIInChI=1S/C20H27N5O4Si.C15H23BrN4O4Si.C5H6BNO2/c1-14(26)12-24-19(27)16-18(23(2)20(24)28)22-17(15-6-8-21-9-7-15)25(16)13-29-10-11-30(3,4)5;1-10(21)8-19-13(22)11-12(18(2)15(19)23)17-14(16)20(11)9-24-6-7-25(3,4)5;8-6(9)5-1-3-7-4-2-5/h6-9H,10-13H2,1-5H3;6-9H2,1-5H3;1-4,8-9H
InChIKeyBUCZABNDMNXKAY-UHFFFAOYSA-N
MW983.84 g/mol
LogP2.18
Rot. Bonds16

About 8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid

8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid (PubChem CID 157462799) has the molecular formula C40H56BBrN10O10Si2 and a molecular weight of 983.84 g/mol. Its IUPAC name is 8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid
PubChem CID157462799
Molecular FormulaC40H56BBrN10O10Si2
Molecular Weight983.84 g/mol
Exact Mass982.30
IUPAC Name8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid
SMILESCC(=O)Cn1c(=O)c2c(nc(-c3ccncc3)n2COCC[Si](C)(C)C)n(C)c1=O.CC(=O)Cn1c(=O)c2c(nc(Br)n2COCC[Si](C)(C)C)n(C)c1=O.OB(O)c1ccncc1
InChIInChI=1S/C20H27N5O4Si.C15H23BrN4O4Si.C5H6BNO2/c1-14(26)12-24-19(27)16-18(23(2)20(24)28)22-17(15-6-8-21-9-7-15)25(16)13-29-10-11-30(3,4)5;1-10(21)8-19-13(22)11-12(18(2)15(19)23)17-14(16)20(11)9-24-6-7-25(3,4)5;8-6(9)5-1-3-7-4-2-5/h6-9H,10-13H2,1-5H3;6-9H2,1-5H3;1-4,8-9H
InChIKeyBUCZABNDMNXKAY-UHFFFAOYSA-N
XLogP2.18
TPSA242.48 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.84
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
CID 157644893
2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
CID 159871596
3-Methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 140811131
(2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide
CID 141479664
(2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-pyridin-2-ylpropanamide
CID 141479665
8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-(chloromethoxy)ethyl-trimethylsilane;2-chloro-N-(6-methyl-2-pyridinyl)acetamide;1-chloropropan-2-one;2-[1-methyl-2,4-dioxo-3-(2-oxopropyl)-6-pyridin-4-yl-5H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-(6-methyl-2-pyridinyl)acetamide;1-methyl-3-(2-oxopropyl)-6-pyridin-4-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid
CID 157445174
methane;1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 158073337
8-Bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 158124212
8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;6-bromo-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-bromo-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-(chloromethoxy)ethyl-trimethylsilane;2-chloro-N-(6-methyl-2-pyridinyl)acetamide;1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-8-pyridin-4-ylpurin-7-yl]-N-(6-methyl-2-pyridinyl)acetamide;1-methyl-3-(2-oxopropyl)-6-pyridin-4-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid
CID 159085754
1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 159450143
1-methyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 159614686
2-bromo-3-iodo-7-methylimidazo[1,2-a]pyridine;tert-butyl N-[1-[[5-(2-bromo-7-methylimidazo[1,2-a]pyridin-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid
CID 159769296

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid?
The IUPAC name of 8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid (CID 157462799) is 8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid.
What is the SMILES notation for 8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid?
The canonical SMILES for 8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid is CC(=O)Cn1c(=O)c2c(nc(-c3ccncc3)n2COCC[Si](C)(C)C)n(C)c1=O.CC(=O)Cn1c(=O)c2c(nc(Br)n2COCC[Si](C)(C)C)n(C)c1=O.OB(O)c1ccncc1.
What is the InChIKey of 8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid?
The InChIKey is BUCZABNDMNXKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4Si.C15H23BrN4O4Si.C5H6BNO2/c1-14(26)12-24-19(27)16-18(23(2)20(24)28)22-17(15-6-8-21-9-7-15)25(16)13-29-10-11-30(3,4)5;1-10(21)8-19-13(22)11-12(18(2)15(19)23)17-14(16)20(11)9-24-6-7-25(3,4)5;8-6(9)5-1-3-7-4-2-5/h6-9H,10-13H2,1-5H3;6-9H2,1-5H3;1-4,8-9H.
What are the key properties of 8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid?
8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid has a molecular weight of 983.84 g/mol, XLogP of 2.18, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-1-(2-oxopropyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-methyl-1-(2-oxopropyl)-8-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;pyridin-4-ylboronic acid is sourced from PubChem (CID 157462799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).