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

C28H30N8O — CID 58529925

About 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

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 (PubChem CID 58529925) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58529925
• Molecular Formula: C28H30N8O
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.25
• IUPAC Name: 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
• SMILES: CN(C)CC(=O)N1CC(Cc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)C1
• InChI: InChI=1S/C28H30N8O/c1-33(2)17-26(37)34-13-20(14-34)10-23-12-24(27-28(29)30-18-31-36(23)27)21-8-9-22-16-35(32-25(22)11-21)15-19-6-4-3-5-7-19/h3-9,11-12,16,18,20H,10,13-15,17H2,1-2H3,(H2,29,30,31)
• InChIKey: CUGXLFXVUMPPPI-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 97.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)CC(=O)N1CC(Cc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)C1.

What is the InChIKey of 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?

The InChIKey is CUGXLFXVUMPPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-33(2)17-26(37)34-13-20(14-34)10-23-12-24(27-28(29)30-18-31-36(23)27)21-8-9-22-16-35(32-25(22)11-21)15-19-6-4-3-5-7-19/h3-9,11-12,16,18,20H,10,13-15,17H2,1-2H3,(H2,29,30,31).

What are the key properties of 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?

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 has a molecular weight of 494.60 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58529925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).