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

C17H17N5OS — CID 126703794

IUPAC6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cc(C)cc2cc(-c3c(CN)cn4ncnc(N)c34)sc12
InChIInChI=1S/C17H17N5OS/c1-9-3-10-5-13(24-16(10)12(4-9)23-2)14-11(6-18)7-22-15(14)17(19)20-8-21-22/h3-5,7-8H,6,18H2,1-2H3,(H2,19,20,21)
InChIKeyARCGHFCQMDWUGZ-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.97
Rot. Bonds3

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

6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126703794) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126703794
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cc(C)cc2cc(-c3c(CN)cn4ncnc(N)c34)sc12
InChIInChI=1S/C17H17N5OS/c1-9-3-10-5-13(24-16(10)12(4-9)23-2)14-11(6-18)7-22-15(14)17(19)20-8-21-22/h3-5,7-8H,6,18H2,1-2H3,(H2,19,20,21)
InChIKeyARCGHFCQMDWUGZ-UHFFFAOYSA-N
XLogP2.97
TPSA91.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 159698267
N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine
CID 161001470
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
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
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
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
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
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
(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-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one
CID 171409091

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126703794) is 6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1cc(C)cc2cc(-c3c(CN)cn4ncnc(N)c34)sc12.
What is the InChIKey of 6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ARCGHFCQMDWUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-9-3-10-5-13(24-16(10)12(4-9)23-2)14-11(6-18)7-22-15(14)17(19)20-8-21-22/h3-5,7-8H,6,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 339.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126703794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).