N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide

C27H38N4O4Si — CID 58382339

IUPACN-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(CNC(C)=O)nc12
InChIInChI=1S/C27H38N4O4Si/c1-7-23-24-26(29-17-22(30-24)16-28-19(2)32)31(18-33-14-15-36(4,5)6)25(23)20-8-10-21(11-9-20)27(3)34-12-13-35-27/h8-11,17H,7,12-16,18H2,1-6H3,(H,28,32)
InChIKeyDVXOHHHUZWACOP-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.83
Rot. Bonds10

About N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide

N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide (PubChem CID 58382339) has the molecular formula C27H38N4O4Si and a molecular weight of 510.71 g/mol. Its IUPAC name is N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide
PubChem CID58382339
Molecular FormulaC27H38N4O4Si
Molecular Weight510.71 g/mol
Exact Mass510.27
IUPAC NameN-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(CNC(C)=O)nc12
InChIInChI=1S/C27H38N4O4Si/c1-7-23-24-26(29-17-22(30-24)16-28-19(2)32)31(18-33-14-15-36(4,5)6)25(23)20-8-10-21(11-9-20)27(3)34-12-13-35-27/h8-11,17H,7,12-16,18H2,1-6H3,(H,28,32)
InChIKeyDVXOHHHUZWACOP-UHFFFAOYSA-N
XLogP4.83
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 54.83
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 N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide?
The IUPAC name of N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide (CID 58382339) is N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide is CCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(CNC(C)=O)nc12.
What is the InChIKey of N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide?
The InChIKey is DVXOHHHUZWACOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4Si/c1-7-23-24-26(29-17-22(30-24)16-28-19(2)32)31(18-33-14-15-36(4,5)6)25(23)20-8-10-21(11-9-20)27(3)34-12-13-35-27/h8-11,17H,7,12-16,18H2,1-6H3,(H,28,32).
What are the key properties of N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide?
N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide has a molecular weight of 510.71 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]methyl]acetamide is sourced from PubChem (CID 58382339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).