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

C26H34FN11O2 — CID 146467572

IUPAC4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
SMILESCN(C)CCNC(=O)c1ccc(N2CCN(CCN(C)c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1
InChIInChI=1S/C26H34FN11O2/c1-34(2)9-8-29-23(39)18-6-7-20(19(27)17-18)37-14-12-36(13-15-37)11-10-35(3)25-31-24(28)38-26(32-25)30-22(33-38)21-5-4-16-40-21/h4-7,16-17H,8-15H2,1-3H3,(H,29,39)(H2,28,30,31,32,33)
InChIKeyHWJVBIKGSQQCCA-UHFFFAOYSA-N
MW551.63 g/mol
LogP1.05
Rot. Bonds10

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

4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide (PubChem CID 146467572) has the molecular formula C26H34FN11O2 and a molecular weight of 551.63 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]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide.

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]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
PubChem CID146467572
Molecular FormulaC26H34FN11O2
Molecular Weight551.63 g/mol
Exact Mass551.29
IUPAC Name4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
SMILESCN(C)CCNC(=O)c1ccc(N2CCN(CCN(C)c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1
InChIInChI=1S/C26H34FN11O2/c1-34(2)9-8-29-23(39)18-6-7-20(19(27)17-18)37-14-12-36(13-15-37)11-10-35(3)25-31-24(28)38-26(32-25)30-22(33-38)21-5-4-16-40-21/h4-7,16-17H,8-15H2,1-3H3,(H,29,39)(H2,28,30,31,32,33)
InChIKeyHWJVBIKGSQQCCA-UHFFFAOYSA-N
XLogP1.05
TPSA137.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 51.05
H-Bond Donors ≤ 52
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]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide with MolForge

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Related Compounds

4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
CID 146467370
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-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
2-[4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 146468743
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
5-N-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]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 146467531
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
3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol
CID 146467965
N-(2-aminoethyl)-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]-3-fluorobenzamide
CID 146468222
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-[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]ethyl-methylamino]acetamide
CID 146467243
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

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]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?
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]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide (CID 146467572) is 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide.
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]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?
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]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide is CN(C)CCNC(=O)c1ccc(N2CCN(CCN(C)c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1.
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]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?
The InChIKey is HWJVBIKGSQQCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN11O2/c1-34(2)9-8-29-23(39)18-6-7-20(19(27)17-18)37-14-12-36(13-15-37)11-10-35(3)25-31-24(28)38-26(32-25)30-22(33-38)21-5-4-16-40-21/h4-7,16-17H,8-15H2,1-3H3,(H,29,39)(H2,28,30,31,32,33).
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]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?
4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide has a molecular weight of 551.63 g/mol, XLogP of 1.05, 10 rotatable bonds, 2 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]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide is sourced from PubChem (CID 146467572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).