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

C26H32N6O2S — CID 71612127

IUPAC6-(cyclobutyloxymethyl)-5-(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(-c3c(COC4CCC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12
InChIInChI=1S/C26H32N6O2S/c1-16-10-17-12-22(35-25(17)21(11-16)33-2)23-19(14-34-18-4-3-5-18)20(13-31-8-6-28-7-9-31)32-24(23)26(27)29-15-30-32/h10-12,15,18,28H,3-9,13-14H2,1-2H3,(H2,27,29,30)
InChIKeyGEMHNNGOAKEHGC-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.98
Rot. Bonds7

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

6-(cyclobutyloxymethyl)-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 71612127) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is 6-(cyclobutyloxymethyl)-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 Name6-(cyclobutyloxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID71612127
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC Name6-(cyclobutyloxymethyl)-5-(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(-c3c(COC4CCC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12
InChIInChI=1S/C26H32N6O2S/c1-16-10-17-12-22(35-25(17)21(11-16)33-2)23-19(14-34-18-4-3-5-18)20(13-31-8-6-28-7-9-31)32-24(23)26(27)29-15-30-32/h10-12,15,18,28H,3-9,13-14H2,1-2H3,(H2,27,29,30)
InChIKeyGEMHNNGOAKEHGC-UHFFFAOYSA-N
XLogP3.98
TPSA89.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclobutyloxymethyl)-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 6-(cyclobutyloxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 71612127) is 6-(cyclobutyloxymethyl)-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 6-(cyclobutyloxymethyl)-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 6-(cyclobutyloxymethyl)-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(-c3c(COC4CCC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12.
What is the InChIKey of 6-(cyclobutyloxymethyl)-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 GEMHNNGOAKEHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-16-10-17-12-22(35-25(17)21(11-16)33-2)23-19(14-34-18-4-3-5-18)20(13-31-8-6-28-7-9-31)32-24(23)26(27)29-15-30-32/h10-12,15,18,28H,3-9,13-14H2,1-2H3,(H2,27,29,30).
What are the key properties of 6-(cyclobutyloxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-(cyclobutyloxymethyl)-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 492.65 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclobutyloxymethyl)-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 71612127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).