2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C21H25N3O6S — CID 59541022

IUPAC2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)CS(C)(=O)=O)c3n2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O6S/c1-21(2,11-31(6,26)27)19(25)13-9-22-20-17(13)24-14(10-23-20)12-7-15(28-3)18(30-5)16(8-12)29-4/h7-10H,11H2,1-6H3,(H,22,23)
InChIKeyPRNSOAMOQIYSHO-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.90
Rot. Bonds8

About 2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 59541022) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID59541022
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)CS(C)(=O)=O)c3n2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O6S/c1-21(2,11-31(6,26)27)19(25)13-9-22-20-17(13)24-14(10-23-20)12-7-15(28-3)18(30-5)16(8-12)29-4/h7-10H,11H2,1-6H3,(H,22,23)
InChIKeyPRNSOAMOQIYSHO-UHFFFAOYSA-N
XLogP2.90
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 59541022) is 2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is COc1cc(-c2cnc3[nH]cc(C(=O)C(C)(C)CS(C)(=O)=O)c3n2)cc(OC)c1OC.
What is the InChIKey of 2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is PRNSOAMOQIYSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-21(2,11-31(6,26)27)19(25)13-9-22-20-17(13)24-14(10-23-20)12-7-15(28-3)18(30-5)16(8-12)29-4/h7-10H,11H2,1-6H3,(H,22,23).
What are the key properties of 2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 447.51 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 59541022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).