tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate

C27H38N4O5Si — CID 67216733

IUPACtert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(cc(-c3ccc(C4(C)OCCO4)cc3)n2COCC[Si](C)(C)C)n1
InChIInChI=1S/C27H38N4O5Si/c1-26(2,3)36-25(32)30-23-17-28-24-21(29-23)16-22(31(24)18-33-14-15-37(5,6)7)19-8-10-20(11-9-19)27(4)34-12-13-35-27/h8-11,16-17H,12-15,18H2,1-7H3,(H,29,30,32)
InChIKeyJOHCJPZVONBUTN-UHFFFAOYSA-N
MW526.71 g/mol
LogP5.98
Rot. Bonds8

About tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate

tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate (PubChem CID 67216733) has the molecular formula C27H38N4O5Si and a molecular weight of 526.71 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate
PubChem CID67216733
Molecular FormulaC27H38N4O5Si
Molecular Weight526.71 g/mol
Exact Mass526.26
IUPAC Nametert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(cc(-c3ccc(C4(C)OCCO4)cc3)n2COCC[Si](C)(C)C)n1
InChIInChI=1S/C27H38N4O5Si/c1-26(2,3)36-25(32)30-23-17-28-24-21(29-23)16-22(31(24)18-33-14-15-37(5,6)7)19-8-10-20(11-9-19)27(4)34-12-13-35-27/h8-11,16-17H,12-15,18H2,1-7H3,(H,29,30,32)
InChIKeyJOHCJPZVONBUTN-UHFFFAOYSA-N
XLogP5.98
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate (CID 67216733) is tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc2c(cc(-c3ccc(C4(C)OCCO4)cc3)n2COCC[Si](C)(C)C)n1.
What is the InChIKey of tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The InChIKey is JOHCJPZVONBUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5Si/c1-26(2,3)36-25(32)30-23-17-28-24-21(29-23)16-22(31(24)18-33-14-15-37(5,6)7)19-8-10-20(11-9-19)27(4)34-12-13-35-27/h8-11,16-17H,12-15,18H2,1-7H3,(H,29,30,32).
What are the key properties of tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate has a molecular weight of 526.71 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate is sourced from PubChem (CID 67216733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).