2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one

C29H38N8O4Si — CID 174031024

IUPAC2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one
SMILESCCOc1ncc2nc(-c3ccc4nc(C(C)(C)O)n(C)c4c3)c(=O)n(Cc3nccn3COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C29H38N8O4Si/c1-8-41-28-31-16-21-25(34-28)37(17-23-30-11-12-36(23)18-40-13-14-42(5,6)7)26(38)24(32-21)19-9-10-20-22(15-19)35(4)27(33-20)29(2,3)39/h9-12,15-16,39H,8,13-14,17-18H2,1-7H3
InChIKeyLWLSAQNNRURMCZ-UHFFFAOYSA-N
MW590.76 g/mol
LogP3.92
Rot. Bonds11

About 2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one

2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one (PubChem CID 174031024) has the molecular formula C29H38N8O4Si and a molecular weight of 590.76 g/mol. Its IUPAC name is 2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one.

Molecular Properties

Compound Name2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one
PubChem CID174031024
Molecular FormulaC29H38N8O4Si
Molecular Weight590.76 g/mol
Exact Mass590.28
IUPAC Name2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one
SMILESCCOc1ncc2nc(-c3ccc4nc(C(C)(C)O)n(C)c4c3)c(=O)n(Cc3nccn3COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C29H38N8O4Si/c1-8-41-28-31-16-21-25(34-28)37(17-23-30-11-12-36(23)18-40-13-14-42(5,6)7)26(38)24(32-21)19-9-10-20-22(15-19)35(4)27(33-20)29(2,3)39/h9-12,15-16,39H,8,13-14,17-18H2,1-7H3
InChIKeyLWLSAQNNRURMCZ-UHFFFAOYSA-N
XLogP3.92
TPSA135.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one?
The IUPAC name of 2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one (CID 174031024) is 2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one.
What is the SMILES notation for 2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one?
The canonical SMILES for 2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one is CCOc1ncc2nc(-c3ccc4nc(C(C)(C)O)n(C)c4c3)c(=O)n(Cc3nccn3COCC[Si](C)(C)C)c2n1.
What is the InChIKey of 2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one?
The InChIKey is LWLSAQNNRURMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4Si/c1-8-41-28-31-16-21-25(34-28)37(17-23-30-11-12-36(23)18-40-13-14-42(5,6)7)26(38)24(32-21)19-9-10-20-22(15-19)35(4)27(33-20)29(2,3)39/h9-12,15-16,39H,8,13-14,17-18H2,1-7H3.
What are the key properties of 2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one?
2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one has a molecular weight of 590.76 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[2-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-8-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pteridin-7-one is sourced from PubChem (CID 174031024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).