3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide

C22H25N7O3S — CID 10115932

IUPAC3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
SMILESCN(C)C1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)C1
InChIInChI=1S/C22H25N7O3S/c1-28(2)17-9-11-29(14-17)33(31,32)18-7-5-15(6-8-18)19-13-25-21(23)20(27-19)22(30)26-16-4-3-10-24-12-16/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H2,23,25)(H,26,30)
InChIKeyHWFRXSULSHDKIM-UHFFFAOYSA-N
MW467.56 g/mol
LogP1.70
Rot. Bonds6

About 3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide

3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide (PubChem CID 10115932) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
PubChem CID10115932
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
SMILESCN(C)C1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)C1
InChIInChI=1S/C22H25N7O3S/c1-28(2)17-9-11-29(14-17)33(31,32)18-7-5-15(6-8-18)19-13-25-21(23)20(27-19)22(30)26-16-4-3-10-24-12-16/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H2,23,25)(H,26,30)
InChIKeyHWFRXSULSHDKIM-UHFFFAOYSA-N
XLogP1.70
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide (CID 10115932) is 3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide is CN(C)C1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)C1.
What is the InChIKey of 3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
The InChIKey is HWFRXSULSHDKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-28(2)17-9-11-29(14-17)33(31,32)18-7-5-15(6-8-18)19-13-25-21(23)20(27-19)22(30)26-16-4-3-10-24-12-16/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H2,23,25)(H,26,30).
What are the key properties of 3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide is sourced from PubChem (CID 10115932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).