3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide

C23H33N7O3S — CID 10345359

IUPAC3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cnc2N)CC1
InChIInChI=1S/C23H33N7O3S/c1-28-13-15-29(16-14-28)10-4-9-25-23(31)21-22(24)26-17-20(27-21)18-5-7-19(8-6-18)34(32,33)30-11-2-3-12-30/h5-8,17H,2-4,9-16H2,1H3,(H2,24,26)(H,25,31)
InChIKeySPPMIPVBWLFKGR-UHFFFAOYSA-N
MW487.63 g/mol
LogP0.88
Rot. Bonds8

About 3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide

3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide (PubChem CID 10345359) has the molecular formula C23H33N7O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
PubChem CID10345359
Molecular FormulaC23H33N7O3S
Molecular Weight487.63 g/mol
Exact Mass487.24
IUPAC Name3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cnc2N)CC1
InChIInChI=1S/C23H33N7O3S/c1-28-13-15-29(16-14-28)10-4-9-25-23(31)21-22(24)26-17-20(27-21)18-5-7-19(8-6-18)34(32,33)30-11-2-3-12-30/h5-8,17H,2-4,9-16H2,1H3,(H2,24,26)(H,25,31)
InChIKeySPPMIPVBWLFKGR-UHFFFAOYSA-N
XLogP0.88
TPSA124.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10367481
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
CID 10367480
3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride
CID 87503599
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 10346194
3-amino-6-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10277124
3-amino-N-[(2-nitrophenyl)methyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
CID 10480392
3-amino-N-(3-cyanophenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
CID 10052171
3-amino-N-[4-[(dimethylamino)methyl]-3-pyridinyl]-6-(4-piperidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide;hydrochloride
CID 10280106
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
4-[5-amino-6-[1-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 21111178
3-amino-6-(4-morpholin-4-ylsulfonylphenyl)-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10297008
3-amino-N-phenyl-6-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]pyrazine-2-carboxamide;molecular hydrogen
CID 160987828

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide (CID 10345359) is 3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide is CN1CCN(CCCNC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
The InChIKey is SPPMIPVBWLFKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3S/c1-28-13-15-29(16-14-28)10-4-9-25-23(31)21-22(24)26-17-20(27-21)18-5-7-19(8-6-18)34(32,33)30-11-2-3-12-30/h5-8,17H,2-4,9-16H2,1H3,(H2,24,26)(H,25,31).
What are the key properties of 3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide?
3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 10345359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).