4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C42H35N5O3S — CID 89317687

IUPAC4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4c(N)cccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H35N5O3S/c1-28(2)51(49,50)33-23-21-29(22-24-33)37-25-44-40-39(45-37)38(46-26-35-34(41(46)48)19-12-20-36(35)43)27-47(40)42(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-25,27-28H,26,43H2,1-2H3
InChIKeySJYAOTUPYFWHKL-UHFFFAOYSA-N
MW689.84 g/mol
LogP7.86
Rot. Bonds8

About 4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 89317687) has the molecular formula C42H35N5O3S and a molecular weight of 689.84 g/mol. Its IUPAC name is 4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID89317687
Molecular FormulaC42H35N5O3S
Molecular Weight689.84 g/mol
Exact Mass689.25
IUPAC Name4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4c(N)cccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H35N5O3S/c1-28(2)51(49,50)33-23-21-29(22-24-33)37-25-44-40-39(45-37)38(46-26-35-34(41(46)48)19-12-20-36(35)43)27-47(40)42(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-25,27-28H,26,43H2,1-2H3
InChIKeySJYAOTUPYFWHKL-UHFFFAOYSA-N
XLogP7.86
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 89317687) is 4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4c(N)cccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is SJYAOTUPYFWHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N5O3S/c1-28(2)51(49,50)33-23-21-29(22-24-33)37-25-44-40-39(45-37)38(46-26-35-34(41(46)48)19-12-20-36(35)43)27-47(40)42(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-25,27-28H,26,43H2,1-2H3.
What are the key properties of 4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 689.84 g/mol, XLogP of 7.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 89317687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).