3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide

C22H27N7O3S — CID 10006377

IUPAC3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)NCCn4cccc4)n3)cc2)CC1
InChIInChI=1S/C22H27N7O3S/c1-27-12-14-29(15-13-27)33(31,32)18-6-4-17(5-7-18)19-16-25-21(23)20(26-19)22(30)24-8-11-28-9-2-3-10-28/h2-7,9-10,16H,8,11-15H2,1H3,(H2,23,25)(H,24,30)
InChIKeyGZXPTPYRIXUBRG-UHFFFAOYSA-N
MW469.57 g/mol
LogP0.89
Rot. Bonds7

About 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide

3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide (PubChem CID 10006377) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide
PubChem CID10006377
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)NCCn4cccc4)n3)cc2)CC1
InChIInChI=1S/C22H27N7O3S/c1-27-12-14-29(15-13-27)33(31,32)18-6-4-17(5-7-18)19-16-25-21(23)20(26-19)22(30)24-8-11-28-9-2-3-10-28/h2-7,9-10,16H,8,11-15H2,1H3,(H2,23,25)(H,24,30)
InChIKeyGZXPTPYRIXUBRG-UHFFFAOYSA-N
XLogP0.89
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 50.89
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-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide (CID 10006377) is 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide is CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)NCCn4cccc4)n3)cc2)CC1.
What is the InChIKey of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide?
The InChIKey is GZXPTPYRIXUBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-27-12-14-29(15-13-27)33(31,32)18-6-4-17(5-7-18)19-16-25-21(23)20(26-19)22(30)24-8-11-28-9-2-3-10-28/h2-7,9-10,16H,8,11-15H2,1H3,(H2,23,25)(H,24,30).
What are the key properties of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide?
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(2-pyrrol-1-ylethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 10006377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).