4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide

C21H26N10O3S — CID 146468151

IUPAC4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)cc1
InChIInChI=1S/C21H26N10O3S/c1-23-35(32,33)16-6-4-15(5-7-16)30-12-10-29(11-13-30)9-8-24-20-26-19(22)31-21(27-20)25-18(28-31)17-3-2-14-34-17/h2-7,14,23H,8-13H2,1H3,(H3,22,24,25,26,27,28)
InChIKeyAKXMGHBJGZOGNY-UHFFFAOYSA-N
MW498.57 g/mol
LogP0.50
Rot. Bonds8

About 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide

4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide (PubChem CID 146468151) has the molecular formula C21H26N10O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide
PubChem CID146468151
Molecular FormulaC21H26N10O3S
Molecular Weight498.57 g/mol
Exact Mass498.19
IUPAC Name4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)cc1
InChIInChI=1S/C21H26N10O3S/c1-23-35(32,33)16-6-4-15(5-7-16)30-12-10-29(11-13-30)9-8-24-20-26-19(22)31-21(27-20)25-18(28-31)17-3-2-14-34-17/h2-7,14,23H,8-13H2,1H3,(H3,22,24,25,26,27,28)
InChIKeyAKXMGHBJGZOGNY-UHFFFAOYSA-N
XLogP0.50
TPSA159.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

2-(furan-2-yl)-5-N-propyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 15729947
5-N-(2-aminoethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 51051139
3-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid
CID 146468490
5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 146467295
2-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 146468746
4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 146468002
4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
CID 146467833
5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
CID 146467562
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 153381356
4-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
CID 146468404
5-N-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 146467888
2-(furan-2-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 20961755

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide (CID 146468151) is 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide?
The InChIKey is AKXMGHBJGZOGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N10O3S/c1-23-35(32,33)16-6-4-15(5-7-16)30-12-10-29(11-13-30)9-8-24-20-26-19(22)31-21(27-20)25-18(28-31)17-3-2-14-34-17/h2-7,14,23H,8-13H2,1H3,(H3,22,24,25,26,27,28).
What are the key properties of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide?
4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide has a molecular weight of 498.57 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 146468151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).