2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C28H40N6O3 — CID 59541016

IUPAC2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCN(C)CCOc1cc(-c2cnc3[nH]cc(C(=O)NCC(C)(C)CO)c3n2)cc(N2CCC(C)(C)C2)c1
InChIInChI=1S/C28H40N6O3/c1-27(2)7-8-34(17-27)20-11-19(12-21(13-20)37-10-9-33(5)6)23-15-30-25-24(32-23)22(14-29-25)26(36)31-16-28(3,4)18-35/h11-15,35H,7-10,16-18H2,1-6H3,(H,29,30)(H,31,36)
InChIKeyAGPLTBHVJXIANF-UHFFFAOYSA-N
MW508.67 g/mol
LogP3.55
Rot. Bonds10

About 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 59541016) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID59541016
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Name2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCN(C)CCOc1cc(-c2cnc3[nH]cc(C(=O)NCC(C)(C)CO)c3n2)cc(N2CCC(C)(C)C2)c1
InChIInChI=1S/C28H40N6O3/c1-27(2)7-8-34(17-27)20-11-19(12-21(13-20)37-10-9-33(5)6)23-15-30-25-24(32-23)22(14-29-25)26(36)31-16-28(3,4)18-35/h11-15,35H,7-10,16-18H2,1-6H3,(H,29,30)(H,31,36)
InChIKeyAGPLTBHVJXIANF-UHFFFAOYSA-N
XLogP3.55
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide 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 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 59541016) is 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CN(C)CCOc1cc(-c2cnc3[nH]cc(C(=O)NCC(C)(C)CO)c3n2)cc(N2CCC(C)(C)C2)c1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is AGPLTBHVJXIANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-27(2)7-8-34(17-27)20-11-19(12-21(13-20)37-10-9-33(5)6)23-15-30-25-24(32-23)22(14-29-25)26(36)31-16-28(3,4)18-35/h11-15,35H,7-10,16-18H2,1-6H3,(H,29,30)(H,31,36).
What are the key properties of 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 59541016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).