2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide

C24H29N7O3S — CID 71612249

About 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide

2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide (PubChem CID 71612249) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide
• PubChem CID: 71612249
• Molecular Formula: C24H29N7O3S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.21
• IUPAC Name: 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide
• SMILES: COc1cc(C)cc2cc(-c3c(COCC(N)=O)c(CN4CCNCC4)n4ncnc(N)c34)sc12
• InChI: InChI=1S/C24H29N7O3S/c1-14-7-15-9-19(35-23(15)18(8-14)33-2)21-16(11-34-12-20(25)32)17(10-30-5-3-27-4-6-30)31-22(21)24(26)28-13-29-31/h7-9,13,27H,3-6,10-12H2,1-2H3,(H2,25,32)(H2,26,28,29)
• InChIKey: PQULTGFDTTYMKA-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 133.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide?

The IUPAC name of 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide (CID 71612249) is 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide.

What is the SMILES notation for 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide?

The canonical SMILES for 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide is COc1cc(C)cc2cc(-c3c(COCC(N)=O)c(CN4CCNCC4)n4ncnc(N)c34)sc12.

What is the InChIKey of 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide?

The InChIKey is PQULTGFDTTYMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-14-7-15-9-19(35-23(15)18(8-14)33-2)21-16(11-34-12-20(25)32)17(10-30-5-3-27-4-6-30)31-22(21)24(26)28-13-29-31/h7-9,13,27H,3-6,10-12H2,1-2H3,(H2,25,32)(H2,26,28,29).

What are the key properties of 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide?

2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide has a molecular weight of 495.61 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methoxy]acetamide is sourced from PubChem (CID 71612249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).