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

C27H34N6O3S — CID 123182318

IUPACtert-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
SMILESCOc1cc(C)cc2cc(-c3cc(CN4CCC(C)(NC(=O)OC(C)(C)C)C4)n4ncnc(N)c34)sc12
InChIInChI=1S/C27H34N6O3S/c1-16-9-17-11-21(37-23(17)20(10-16)35-6)19-12-18(33-22(19)24(28)29-15-30-33)13-32-8-7-27(5,14-32)31-25(34)36-26(2,3)4/h9-12,15H,7-8,13-14H2,1-6H3,(H,31,34)(H2,28,29,30)
InChIKeyZGGGQAFSCITYCF-UHFFFAOYSA-N
MW522.68 g/mol
LogP5.00
Rot. Bonds5

About 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

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 (PubChem CID 123182318) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123182318
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
IUPAC Nametert-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
SMILESCOc1cc(C)cc2cc(-c3cc(CN4CCC(C)(NC(=O)OC(C)(C)C)C4)n4ncnc(N)c34)sc12
InChIInChI=1S/C27H34N6O3S/c1-16-9-17-11-21(37-23(17)20(10-16)35-6)19-12-18(33-22(19)24(28)29-15-30-33)13-32-8-7-27(5,14-32)31-25(34)36-26(2,3)4/h9-12,15H,7-8,13-14H2,1-6H3,(H,31,34)(H2,28,29,30)
InChIKeyZGGGQAFSCITYCF-UHFFFAOYSA-N
XLogP5.00
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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
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
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
1-[(3S)-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 154589022
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
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
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
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
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
6-(aminomethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 126703794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)cc2cc(-c3cc(CN4CCC(C)(NC(=O)OC(C)(C)C)C4)n4ncnc(N)c34)sc12.
What is the InChIKey of 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?
The InChIKey is ZGGGQAFSCITYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-16-9-17-11-21(37-23(17)20(10-16)35-6)19-12-18(33-22(19)24(28)29-15-30-33)13-32-8-7-27(5,14-32)31-25(34)36-26(2,3)4/h9-12,15H,7-8,13-14H2,1-6H3,(H,31,34)(H2,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 522.68 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123182318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).