tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate

C29H38N6O5S — CID 59540655

IUPACtert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)c2)CC1
InChIInChI=1S/C29H38N6O5S/c1-28(2,3)40-27(37)33-41(38,39)35-15-13-34(14-16-35)21-10-8-9-20(17-21)23-19-31-26-24(32-23)22(18-30-26)25(36)29(4)11-6-5-7-12-29/h8-10,17-19H,5-7,11-16H2,1-4H3,(H,30,31)(H,33,37)
InChIKeyXHRDDKDMZVIICB-UHFFFAOYSA-N
MW582.73 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate

tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate (PubChem CID 59540655) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate
PubChem CID59540655
Molecular FormulaC29H38N6O5S
Molecular Weight582.73 g/mol
Exact Mass582.26
IUPAC Nametert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)c2)CC1
InChIInChI=1S/C29H38N6O5S/c1-28(2,3)40-27(37)33-41(38,39)35-15-13-34(14-16-35)21-10-8-9-20(17-21)23-19-31-26-24(32-23)22(18-30-26)25(36)29(4)11-6-5-7-12-29/h8-10,17-19H,5-7,11-16H2,1-4H3,(H,30,31)(H,33,37)
InChIKeyXHRDDKDMZVIICB-UHFFFAOYSA-N
XLogP4.67
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate (CID 59540655) is tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate is CC(C)(C)OC(=O)NS(=O)(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate?
The InChIKey is XHRDDKDMZVIICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5S/c1-28(2,3)40-27(37)33-41(38,39)35-15-13-34(14-16-35)21-10-8-9-20(17-21)23-19-31-26-24(32-23)22(18-30-26)25(36)29(4)11-6-5-7-12-29/h8-10,17-19H,5-7,11-16H2,1-4H3,(H,30,31)(H,33,37).
What are the key properties of tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate?
tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate has a molecular weight of 582.73 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 59540655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).