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

C27H34N6OS — CID 146936816

IUPAC6-(2-cyclobutylethyl)-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(CCC4CCC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12
InChIInChI=1S/C27H34N6OS/c1-17-12-19-14-23(35-26(19)22(13-17)34-2)24-20(7-6-18-4-3-5-18)21(15-32-10-8-29-9-11-32)33-25(24)27(28)30-16-31-33/h12-14,16,18,29H,3-11,15H2,1-2H3,(H2,28,30,31)
InChIKeyAGBVGMXQIBQJMB-UHFFFAOYSA-N
MW490.68 g/mol
LogP4.65
Rot. Bonds7

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

6-(2-cyclobutylethyl)-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 146936816) has the molecular formula C27H34N6OS and a molecular weight of 490.68 g/mol. Its IUPAC name is 6-(2-cyclobutylethyl)-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-(2-cyclobutylethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID146936816
Molecular FormulaC27H34N6OS
Molecular Weight490.68 g/mol
Exact Mass490.25
IUPAC Name6-(2-cyclobutylethyl)-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(CCC4CCC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12
InChIInChI=1S/C27H34N6OS/c1-17-12-19-14-23(35-26(19)22(13-17)34-2)24-20(7-6-18-4-3-5-18)21(15-32-10-8-29-9-11-32)33-25(24)27(28)30-16-31-33/h12-14,16,18,29H,3-11,15H2,1-2H3,(H2,28,30,31)
InChIKeyAGBVGMXQIBQJMB-UHFFFAOYSA-N
XLogP4.65
TPSA80.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[[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]methyl]piperidin-4-ol;trihydrochloride
CID 140610160
6-(2-ethylbutyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 137410252
4-[[4-amino-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-2-one
CID 71611869
4-[[4-amino-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-2-one;hydrate;hydrochloride
CID 156788778
3-[4-amino-7-[(4-formylpiperazin-1-yl)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanamide
CID 139510081
7-[(3-amino-3-methylpyrrolidin-1-yl)methyl]-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 123447328
6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride
CID 118876203
6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 126703794
1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 152898793
7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 159698267
3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 154589034
tert-butyl N-[1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methylpyrrolidin-3-yl]carbamate
CID 123182318

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclobutylethyl)-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-(2-cyclobutylethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 146936816) is 6-(2-cyclobutylethyl)-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-(2-cyclobutylethyl)-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-(2-cyclobutylethyl)-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(CCC4CCC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12.
What is the InChIKey of 6-(2-cyclobutylethyl)-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 AGBVGMXQIBQJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6OS/c1-17-12-19-14-23(35-26(19)22(13-17)34-2)24-20(7-6-18-4-3-5-18)21(15-32-10-8-29-9-11-32)33-25(24)27(28)30-16-31-33/h12-14,16,18,29H,3-11,15H2,1-2H3,(H2,28,30,31).
What are the key properties of 6-(2-cyclobutylethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-(2-cyclobutylethyl)-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 490.68 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclobutylethyl)-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 146936816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).