tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate

C26H32N6O3S — CID 71599924

About tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate (PubChem CID 71599924) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 71599924
• Molecular Formula: C26H32N6O3S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.23
• IUPAC Name: tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate
• SMILES: COc1cc(C)cc2cc(-c3c(CN4CCN(C(=O)OC(C)(C)C)CC4)cn4ncnc(N)c34)sc12
• InChI: InChI=1S/C26H32N6O3S/c1-16-10-17-12-20(36-23(17)19(11-16)34-5)21-18(14-32-22(21)24(27)28-15-29-32)13-30-6-8-31(9-7-30)25(33)35-26(2,3)4/h10-12,14-15H,6-9,13H2,1-5H3,(H2,27,28,29)
• InChIKey: UWNXTDJNOWTWEI-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 98.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate (CID 71599924) is tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate is COc1cc(C)cc2cc(-c3c(CN4CCN(C(=O)OC(C)(C)C)CC4)cn4ncnc(N)c34)sc12.

What is the InChIKey of tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate?

The InChIKey is UWNXTDJNOWTWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-16-10-17-12-20(36-23(17)19(11-16)34-5)21-18(14-32-22(21)24(27)28-15-29-32)13-30-6-8-31(9-7-30)25(33)35-26(2,3)4/h10-12,14-15H,6-9,13H2,1-5H3,(H2,27,28,29).

What are the key properties of tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate has a molecular weight of 508.65 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71599924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).