5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H26N6OS — CID 71577163

About 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 71577163) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 71577163
• Molecular Formula: C22H26N6OS
• Molecular Weight: 422.56 g/mol
• Exact Mass: 422.19
• IUPAC Name: 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: COc1cc(C)cc2cc(-c3c(CN4CCN(C)CC4)cn4ncnc(N)c34)sc12
• InChI: InChI=1S/C22H26N6OS/c1-14-8-15-10-18(30-21(15)17(9-14)29-3)19-16(11-27-6-4-26(2)5-7-27)12-28-20(19)22(23)24-13-25-28/h8-10,12-13H,4-7,11H2,1-3H3,(H2,23,24,25)
• InChIKey: AKXGEYBQTHJGSZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 71.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 71577163) is 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

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

The canonical SMILES for 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1cc(C)cc2cc(-c3c(CN4CCN(C)CC4)cn4ncnc(N)c34)sc12.

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

The InChIKey is AKXGEYBQTHJGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-14-8-15-10-18(30-21(15)17(9-14)29-3)19-16(11-27-6-4-26(2)5-7-27)12-28-20(19)22(23)24-13-25-28/h8-10,12-13H,4-7,11H2,1-3H3,(H2,23,24,25).

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

5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 422.56 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 71577163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).