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

C21H24N6OS — CID 71715680

IUPAC5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cc(C)cc2cc(-c3cc(CN4CCNCC4)n4ncnc(N)c34)sc12
InChIInChI=1S/C21H24N6OS/c1-13-7-14-9-18(29-20(14)17(8-13)28-2)16-10-15(11-26-5-3-23-4-6-26)27-19(16)21(22)24-12-25-27/h7-10,12,23H,3-6,11H2,1-2H3,(H2,22,24,25)
InChIKeyBLYSSOALPKUMMX-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.92
Rot. Bonds4

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

5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 71715680) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID71715680
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cc(C)cc2cc(-c3cc(CN4CCNCC4)n4ncnc(N)c34)sc12
InChIInChI=1S/C21H24N6OS/c1-13-7-14-9-18(29-20(14)17(8-13)28-2)16-10-15(11-26-5-3-23-4-6-26)27-19(16)21(22)24-12-25-27/h7-10,12,23H,3-6,11H2,1-2H3,(H2,22,24,25)
InChIKeyBLYSSOALPKUMMX-UHFFFAOYSA-N
XLogP2.92
TPSA80.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 71715680) is 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)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)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1cc(C)cc2cc(-c3cc(CN4CCNCC4)n4ncnc(N)c34)sc12.
What is the InChIKey of 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is BLYSSOALPKUMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-13-7-14-9-18(29-20(14)17(8-13)28-2)16-10-15(11-26-5-3-23-4-6-26)27-19(16)21(22)24-12-25-27/h7-10,12,23H,3-6,11H2,1-2H3,(H2,22,24,25).
What are the key properties of 5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 408.53 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 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)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 71715680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).