tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate

C30H46N6O4Si — CID 90040931

IUPACtert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cccc(Nc2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C30H46N6O4Si/c1-11-36(28(38)40-30(5,6)7)22-14-12-13-21(17-22)32-24-18-31-26-25(33-24)23(27(37)34-29(2,3)4)19-35(26)20-39-15-16-41(8,9)10/h12-14,17-19H,11,15-16,20H2,1-10H3,(H,32,33)(H,34,37)
InChIKeyGFAYRULNFULZHD-UHFFFAOYSA-N
MW582.82 g/mol
LogP6.78
Rot. Bonds10

About tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate

tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate (PubChem CID 90040931) has the molecular formula C30H46N6O4Si and a molecular weight of 582.82 g/mol. Its IUPAC name is tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate
PubChem CID90040931
Molecular FormulaC30H46N6O4Si
Molecular Weight582.82 g/mol
Exact Mass582.33
IUPAC Nametert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cccc(Nc2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C30H46N6O4Si/c1-11-36(28(38)40-30(5,6)7)22-14-12-13-21(17-22)32-24-18-31-26-25(33-24)23(27(37)34-29(2,3)4)19-35(26)20-39-15-16-41(8,9)10/h12-14,17-19H,11,15-16,20H2,1-10H3,(H,32,33)(H,34,37)
InChIKeyGFAYRULNFULZHD-UHFFFAOYSA-N
XLogP6.78
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 56.78
H-Bond Donors ≤ 52
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-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate (CID 90040931) is tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1cccc(Nc2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate?
The InChIKey is GFAYRULNFULZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O4Si/c1-11-36(28(38)40-30(5,6)7)22-14-12-13-21(17-22)32-24-18-31-26-25(33-24)23(27(37)34-29(2,3)4)19-35(26)20-39-15-16-41(8,9)10/h12-14,17-19H,11,15-16,20H2,1-10H3,(H,32,33)(H,34,37).
What are the key properties of tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate?
tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate has a molecular weight of 582.82 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]-N-ethylcarbamate is sourced from PubChem (CID 90040931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).