3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide

C23H21N5O2 — CID 10431035

IUPAC3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIInChI=1S/C23H21N5O2/c1-14-9-10-17(23(30)24-3)11-19(14)27-22-20-15(2)18(12-28(20)26-13-25-22)21(29)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,24,30)(H,25,26,27)
InChIKeyAQIOJZLQOCMJRZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.68
Rot. Bonds5

About 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide

3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide (PubChem CID 10431035) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide
PubChem CID10431035
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIInChI=1S/C23H21N5O2/c1-14-9-10-17(23(30)24-3)11-19(14)27-22-20-15(2)18(12-28(20)26-13-25-22)21(29)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,24,30)(H,25,26,27)
InChIKeyAQIOJZLQOCMJRZ-UHFFFAOYSA-N
XLogP3.68
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide (CID 10431035) is 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1.
What is the InChIKey of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide?
The InChIKey is AQIOJZLQOCMJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-14-9-10-17(23(30)24-3)11-19(14)27-22-20-15(2)18(12-28(20)26-13-25-22)21(29)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,24,30)(H,25,26,27).
What are the key properties of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide?
3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide has a molecular weight of 399.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 10431035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).