2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C16H25N5O4Si — CID 89453157

IUPAC2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCNC(=O)CNc1cnc2c(n1)c(C(=O)O)cn2COCC[Si](C)(C)C
InChIInChI=1S/C16H25N5O4Si/c1-17-13(22)8-18-12-7-19-15-14(20-12)11(16(23)24)9-21(15)10-25-5-6-26(2,3)4/h7,9H,5-6,8,10H2,1-4H3,(H,17,22)(H,18,20)(H,23,24)
InChIKeyDIWVCULBOPMEMI-UHFFFAOYSA-N
MW379.49 g/mol
LogP1.60
Rot. Bonds9

About 2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 89453157) has the molecular formula C16H25N5O4Si and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID89453157
Molecular FormulaC16H25N5O4Si
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCNC(=O)CNc1cnc2c(n1)c(C(=O)O)cn2COCC[Si](C)(C)C
InChIInChI=1S/C16H25N5O4Si/c1-17-13(22)8-18-12-7-19-15-14(20-12)11(16(23)24)9-21(15)10-25-5-6-26(2,3)4/h7,9H,5-6,8,10H2,1-4H3,(H,17,22)(H,18,20)(H,23,24)
InChIKeyDIWVCULBOPMEMI-UHFFFAOYSA-N
XLogP1.60
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.60
H-Bond Donors ≤ 53
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-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 89453157) is 2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CNC(=O)CNc1cnc2c(n1)c(C(=O)O)cn2COCC[Si](C)(C)C.
What is the InChIKey of 2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is DIWVCULBOPMEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4Si/c1-17-13(22)8-18-12-7-19-15-14(20-12)11(16(23)24)9-21(15)10-25-5-6-26(2,3)4/h7,9H,5-6,8,10H2,1-4H3,(H,17,22)(H,18,20)(H,23,24).
What are the key properties of 2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 379.49 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylamino)-2-oxoethyl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 89453157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).