3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride

C18H23Cl2N7O3S — CID 87503599

IUPAC3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)NCC#N)n3)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H21N7O3S.2ClH/c1-24-8-10-25(11-9-24)29(27,28)14-4-2-13(3-5-14)15-12-22-17(20)16(23-15)18(26)21-7-6-19;;/h2-5,12H,7-11H2,1H3,(H2,20,22)(H,21,26);2*1H
InChIKeyJUDGVYFKBFTBME-UHFFFAOYSA-N
MW488.40 g/mol
LogP0.76
Rot. Bonds5

About 3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride

3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride (PubChem CID 87503599) has the molecular formula C18H23Cl2N7O3S and a molecular weight of 488.40 g/mol. Its IUPAC name is 3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride
PubChem CID87503599
Molecular FormulaC18H23Cl2N7O3S
Molecular Weight488.40 g/mol
Exact Mass487.10
IUPAC Name3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)NCC#N)n3)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H21N7O3S.2ClH/c1-24-8-10-25(11-9-24)29(27,28)14-4-2-13(3-5-14)15-12-22-17(20)16(23-15)18(26)21-7-6-19;;/h2-5,12H,7-11H2,1H3,(H2,20,22)(H,21,26);2*1H
InChIKeyJUDGVYFKBFTBME-UHFFFAOYSA-N
XLogP0.76
TPSA145.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
CID 10367480
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10367481
3-amino-N-(3-cyanophenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
CID 10052171
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 10346194
3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
CID 10345359
3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
CID 10480392
3-amino-N-[4-[(dimethylamino)methyl]-3-pyridinyl]-6-(4-piperidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide;hydrochloride
CID 10280106
3-amino-6-[3-methyl-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride
CID 10207407
3-amino-6-(4-morpholin-4-ylsulfonylphenyl)-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10297008
N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
CID 135545474
3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide
CID 159357860
3-amino-N-cyclohexyl-6-(4-methylsulfonylphenyl)pyrazine-2-carboxamide
CID 52937662

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride (CID 87503599) is 3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride is CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)NCC#N)n3)cc2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride?
The InChIKey is JUDGVYFKBFTBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S.2ClH/c1-24-8-10-25(11-9-24)29(27,28)14-4-2-13(3-5-14)15-12-22-17(20)16(23-15)18(26)21-7-6-19;;/h2-5,12H,7-11H2,1H3,(H2,20,22)(H,21,26);2*1H.
What are the key properties of 3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride?
3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride has a molecular weight of 488.40 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 87503599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).