3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide

C26H26N6O4S — CID 144926665

IUPAC3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
SMILESCCc1cc2cccc(C#CCNS(C)(=O)=O)c2c(=O)n1-c1ccccc1.NC(=O)c1nccnc1N
InChIInChI=1S/C21H20N2O3S.C5H6N4O/c1-3-18-15-17-10-7-9-16(11-8-14-22-27(2,25)26)20(17)21(24)23(18)19-12-5-4-6-13-19;6-4-3(5(7)10)8-1-2-9-4/h4-7,9-10,12-13,15,22H,3,14H2,1-2H3;1-2H,(H2,6,9)(H2,7,10)
InChIKeyXUEQFXRYBFQQMN-UHFFFAOYSA-N
MW518.60 g/mol
LogP1.61
Rot. Bonds5

About 3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide

3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide (PubChem CID 144926665) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide.

Molecular Properties

Compound Name3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
PubChem CID144926665
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Name3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
SMILESCCc1cc2cccc(C#CCNS(C)(=O)=O)c2c(=O)n1-c1ccccc1.NC(=O)c1nccnc1N
InChIInChI=1S/C21H20N2O3S.C5H6N4O/c1-3-18-15-17-10-7-9-16(11-8-14-22-27(2,25)26)20(17)21(24)23(18)19-12-5-4-6-13-19;6-4-3(5(7)10)8-1-2-9-4/h4-7,9-10,12-13,15,22H,3,14H2,1-2H3;1-2H,(H2,6,9)(H2,7,10)
InChIKeyXUEQFXRYBFQQMN-UHFFFAOYSA-N
XLogP1.61
TPSA163.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
CID 118004083
2-aminoimidazo[1,2-b]pyridazine-3-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
CID 144824638
3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
CID 123738786
N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide
CID 118004081
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
3-ethyl-2-phenyl-8-(2-pyridin-2-ylethynyl)isoquinolin-1-one
CID 144824555
3-ethyl-8-[2-(2-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824494
3-aminopyrazine-2-carboxamide;N-[4-(2-ethyl-4-oxo-3-phenylquinazolin-5-yl)but-3-ynyl]prop-2-enamide
CID 144926830
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-phenylisoquinolin-1-one
CID 144824595
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[4-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)but-3-ynyl]prop-2-enamide
CID 144824934
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 144824587
3-aminopyrazine-2-carboxamide;5-chloro-2-ethyl-3-phenylquinazolin-4-one
CID 144824068

Frequently Asked Questions

What is the IUPAC name of 3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide?
The IUPAC name of 3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide (CID 144926665) is 3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide.
What is the SMILES notation for 3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide?
The canonical SMILES for 3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide is CCc1cc2cccc(C#CCNS(C)(=O)=O)c2c(=O)n1-c1ccccc1.NC(=O)c1nccnc1N.
What is the InChIKey of 3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide?
The InChIKey is XUEQFXRYBFQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S.C5H6N4O/c1-3-18-15-17-10-7-9-16(11-8-14-22-27(2,25)26)20(17)21(24)23(18)19-12-5-4-6-13-19;6-4-3(5(7)10)8-1-2-9-4/h4-7,9-10,12-13,15,22H,3,14H2,1-2H3;1-2H,(H2,6,9)(H2,7,10).
What are the key properties of 3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide?
3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide has a molecular weight of 518.60 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide is sourced from PubChem (CID 144926665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).