1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile

C21H17N7OS — CID 71715738

IUPAC1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile
SMILESCOc1cc(C)cc2cc(-c3cc(Cn4ccnc4C#N)n4ncnc(N)c34)sc12
InChIInChI=1S/C21H17N7OS/c1-12-5-13-7-17(30-20(13)16(6-12)29-2)15-8-14(10-27-4-3-24-18(27)9-22)28-19(15)21(23)25-11-26-28/h3-8,11H,10H2,1-2H3,(H2,23,25,26)
InChIKeyKRBGGHWEUKKAFE-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.63
Rot. Bonds4

About 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile

1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile (PubChem CID 71715738) has the molecular formula C21H17N7OS and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile
PubChem CID71715738
Molecular FormulaC21H17N7OS
Molecular Weight415.48 g/mol
Exact Mass415.12
IUPAC Name1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile
SMILESCOc1cc(C)cc2cc(-c3cc(Cn4ccnc4C#N)n4ncnc(N)c34)sc12
InChIInChI=1S/C21H17N7OS/c1-12-5-13-7-17(30-20(13)16(6-12)29-2)15-8-14(10-27-4-3-24-18(27)9-22)28-19(15)21(23)25-11-26-28/h3-8,11H,10H2,1-2H3,(H2,23,25,26)
InChIKeyKRBGGHWEUKKAFE-UHFFFAOYSA-N
XLogP3.63
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile with MolForge

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Related Compounds

Rogaratinib
CID 71611869
6-(Ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 71612126
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
2-{[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]methoxy}acetamide
CID 71612249
7-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 89620466
1-[[4-Amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylpropan-2-ol
CID 89620731
N-[[7-(acetamidomethyl)-4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]acetamide
CID 89622288
N-[[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]acetamide
CID 89622320
2-[[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]methoxy]ethanol
CID 89622324
6-(Methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 89622428
6-(Cyclopropylmethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 89622845
3-[5-[2-Methoxy-4-(trifluoromethyl)phenyl]thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164613273

Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile?
The IUPAC name of 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile (CID 71715738) is 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile.
What is the SMILES notation for 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile?
The canonical SMILES for 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile is COc1cc(C)cc2cc(-c3cc(Cn4ccnc4C#N)n4ncnc(N)c34)sc12.
What is the InChIKey of 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile?
The InChIKey is KRBGGHWEUKKAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7OS/c1-12-5-13-7-17(30-20(13)16(6-12)29-2)15-8-14(10-27-4-3-24-18(27)9-22)28-19(15)21(23)25-11-26-28/h3-8,11H,10H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile?
1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile has a molecular weight of 415.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]imidazole-2-carbonitrile is sourced from PubChem (CID 71715738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).