4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide

C22H27N9O3S — CID 146467425

IUPAC4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide
SMILESCN(CCN1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1
InChIInChI=1S/C22H27N9O3S/c1-28(22-25-20-15-18(19-3-2-14-34-19)27-31(20)21(23)26-22)8-9-29-10-12-30(13-11-29)16-4-6-17(7-5-16)35(24,32)33/h2-7,14-15H,8-13H2,1H3,(H2,23,25,26)(H2,24,32,33)
InChIKeyDQBGSZGCMSHIFK-UHFFFAOYSA-N
MW497.59 g/mol
LogP0.87
Rot. Bonds7

About 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide

4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 146467425) has the molecular formula C22H27N9O3S and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide
PubChem CID146467425
Molecular FormulaC22H27N9O3S
Molecular Weight497.59 g/mol
Exact Mass497.20
IUPAC Name4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide
SMILESCN(CCN1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1
InChIInChI=1S/C22H27N9O3S/c1-28(22-25-20-15-18(19-3-2-14-34-19)27-31(20)21(23)26-22)8-9-29-10-12-30(13-11-29)16-4-6-17(7-5-16)35(24,32)33/h2-7,14-15H,8-13H2,1H3,(H2,23,25,26)(H2,24,32,33)
InChIKeyDQBGSZGCMSHIFK-UHFFFAOYSA-N
XLogP0.87
TPSA152.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide with MolForge

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Related Compounds

4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
CID 146467968
2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 146468012
5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide
CID 146468294
2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 146468645
2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 146467987
(3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol
CID 146467525
5-N-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 146467762
4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide
CID 146468289
7-(furan-2-yl)-2-N-[2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 146467580
4-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]benzenesulfonamide
CID 78877693
7-(furan-2-yl)-2-piperazin-1-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 69432521
7-(furan-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 110170670

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide (CID 146467425) is 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide is CN(CCN1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1.
What is the InChIKey of 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is DQBGSZGCMSHIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O3S/c1-28(22-25-20-15-18(19-3-2-14-34-19)27-31(20)21(23)26-22)8-9-29-10-12-30(13-11-29)16-4-6-17(7-5-16)35(24,32)33/h2-7,14-15H,8-13H2,1H3,(H2,23,25,26)(H2,24,32,33).
What are the key properties of 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide?
4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 497.59 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 146467425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).