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

C27H36N6OS — CID 137410252

IUPAC6-(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
SMILESCCC(CC)Cc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1
InChIInChI=1S/C27H36N6OS/c1-5-18(6-2)13-20-21(15-32-9-7-29-8-10-32)33-25(27(28)30-16-31-33)24(20)23-14-19-11-17(3)12-22(34-4)26(19)35-23/h11-12,14,16,18,29H,5-10,13,15H2,1-4H3,(H2,28,30,31)
InChIKeyJLIOJAUHKVZSFE-UHFFFAOYSA-N
MW492.69 g/mol
LogP4.89
Rot. Bonds8

About 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

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 (PubChem CID 137410252) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID137410252
Molecular FormulaC27H36N6OS
Molecular Weight492.69 g/mol
Exact Mass492.27
IUPAC Name6-(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
SMILESCCC(CC)Cc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1
InChIInChI=1S/C27H36N6OS/c1-5-18(6-2)13-20-21(15-32-9-7-29-8-10-32)33-25(27(28)30-16-31-33)24(20)23-14-19-11-17(3)12-22(34-4)26(19)35-23/h11-12,14,16,18,29H,5-10,13,15H2,1-4H3,(H2,28,30,31)
InChIKeyJLIOJAUHKVZSFE-UHFFFAOYSA-N
XLogP4.89
TPSA80.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-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
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
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-(2-aminoethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 71599766
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
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
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
(2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid
CID 71715852
1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 147804627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)Cc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1.
What is the InChIKey of 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?
The InChIKey is JLIOJAUHKVZSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OS/c1-5-18(6-2)13-20-21(15-32-9-7-29-8-10-32)33-25(27(28)30-16-31-33)24(20)23-14-19-11-17(3)12-22(34-4)26(19)35-23/h11-12,14,16,18,29H,5-10,13,15H2,1-4H3,(H2,28,30,31).
What are the key properties of 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?
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 has a molecular weight of 492.69 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137410252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).