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

C24H27ClN6O4S — CID 10052742

IUPACN-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
SMILESCC(=O)c1cccc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cnc2N)c1.Cl
InChIInChI=1S/C24H26N6O4S.ClH/c1-16(31)18-4-3-5-19(14-18)27-24(32)22-23(25)26-15-21(28-22)17-6-8-20(9-7-17)35(33,34)30-12-10-29(2)11-13-30;/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26)(H,27,32);1H
InChIKeyZYWFQDUNJCPVHZ-UHFFFAOYSA-N
MW531.04 g/mol
LogP2.54
Rot. Bonds6

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

N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride (PubChem CID 10052742) has the molecular formula C24H27ClN6O4S and a molecular weight of 531.04 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
PubChem CID10052742
Molecular FormulaC24H27ClN6O4S
Molecular Weight531.04 g/mol
Exact Mass530.15
IUPAC NameN-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
SMILESCC(=O)c1cccc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cnc2N)c1.Cl
InChIInChI=1S/C24H26N6O4S.ClH/c1-16(31)18-4-3-5-19(14-18)27-24(32)22-23(25)26-15-21(28-22)17-6-8-20(9-7-17)35(33,34)30-12-10-29(2)11-13-30;/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26)(H,27,32);1H
InChIKeyZYWFQDUNJCPVHZ-UHFFFAOYSA-N
XLogP2.54
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride (CID 10052742) is N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride is CC(=O)c1cccc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cnc2N)c1.Cl.
What is the InChIKey of N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride?
The InChIKey is ZYWFQDUNJCPVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S.ClH/c1-16(31)18-4-3-5-19(14-18)27-24(32)22-23(25)26-15-21(28-22)17-6-8-20(9-7-17)35(33,34)30-12-10-29(2)11-13-30;/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26)(H,27,32);1H.
What are the key properties of N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride?
N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 531.04 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 10052742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).