4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine

C29H28N8O2S — CID 71141542

IUPAC4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCN(C)S(=O)(=O)NCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1
InChIInChI=1S/C29H28N8O2S/c1-35(2)40(38,39)33-16-21-9-6-10-23(13-21)27-15-25(28-29(30)31-19-32-37(27)28)22-11-12-24-18-36(34-26(24)14-22)17-20-7-4-3-5-8-20/h3-15,18-19,33H,16-17H2,1-2H3,(H2,30,31,32)
InChIKeyUIBFLBPODFHOAG-UHFFFAOYSA-N
MW552.66 g/mol
LogP3.94
Rot. Bonds8

About 4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine

4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 71141542) has the molecular formula C29H28N8O2S and a molecular weight of 552.66 g/mol. Its IUPAC name is 4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID71141542
Molecular FormulaC29H28N8O2S
Molecular Weight552.66 g/mol
Exact Mass552.21
IUPAC Name4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCN(C)S(=O)(=O)NCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1
InChIInChI=1S/C29H28N8O2S/c1-35(2)40(38,39)33-16-21-9-6-10-23(13-21)27-15-25(28-29(30)31-19-32-37(27)28)22-11-12-24-18-36(34-26(24)14-22)17-20-7-4-3-5-8-20/h3-15,18-19,33H,16-17H2,1-2H3,(H2,30,31,32)
InChIKeyUIBFLBPODFHOAG-UHFFFAOYSA-N
XLogP3.94
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea
CID 71134455
[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium
CID 143458870
5-(2-benzylindazol-6-yl)-7-[3-[(cyclopentylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 71134393
N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide
CID 89307905
5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529855
5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529336
5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529420
3-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,2-dihydropyrimidin-6-one
CID 71134439
2-[7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanol;hydrochloride
CID 71134316
1-[3-[[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]azetidin-1-yl]-2-(dimethylamino)ethanone
CID 58529925
2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol
CID 58529721
2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide
CID 71141536

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine (CID 71141542) is 4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine is CN(C)S(=O)(=O)NCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1.
What is the InChIKey of 4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is UIBFLBPODFHOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2S/c1-35(2)40(38,39)33-16-21-9-6-10-23(13-21)27-15-25(28-29(30)31-19-32-37(27)28)22-11-12-24-18-36(34-26(24)14-22)17-20-7-4-3-5-8-20/h3-15,18-19,33H,16-17H2,1-2H3,(H2,30,31,32).
What are the key properties of 4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine?
4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 552.66 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 71141542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).