2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C27H39N5O2Si — CID 59540668

IUPAC2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cccc(N4CCNCC4)c3)nc12
InChIInChI=1S/C27H39N5O2Si/c1-27(2,3)25(33)22-18-32(19-34-14-15-35(4,5)6)26-24(22)30-23(17-29-26)20-8-7-9-21(16-20)31-12-10-28-11-13-31/h7-9,16-18,28H,10-15,19H2,1-6H3
InChIKeyHTHPDWWXXDZTAH-UHFFFAOYSA-N
MW493.73 g/mol
LogP5.05
Rot. Bonds8

About 2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 59540668) has the molecular formula C27H39N5O2Si and a molecular weight of 493.73 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID59540668
Molecular FormulaC27H39N5O2Si
Molecular Weight493.73 g/mol
Exact Mass493.29
IUPAC Name2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cccc(N4CCNCC4)c3)nc12
InChIInChI=1S/C27H39N5O2Si/c1-27(2,3)25(33)22-18-32(19-34-14-15-35(4,5)6)26-24(22)30-23(17-29-26)20-8-7-9-21(16-20)31-12-10-28-11-13-31/h7-9,16-18,28H,10-15,19H2,1-6H3
InChIKeyHTHPDWWXXDZTAH-UHFFFAOYSA-N
XLogP5.05
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 59540668) is 2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cccc(N4CCNCC4)c3)nc12.
What is the InChIKey of 2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is HTHPDWWXXDZTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O2Si/c1-27(2,3)25(33)22-18-32(19-34-14-15-35(4,5)6)26-24(22)30-23(17-29-26)20-8-7-9-21(16-20)31-12-10-28-11-13-31/h7-9,16-18,28H,10-15,19H2,1-6H3.
What are the key properties of 2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 493.73 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-(3-piperazin-1-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 59540668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).