5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid

C13H15N5O2 — CID 123516938

IUPAC5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid
SMILESNc1ncnn2c(C3=CCN(C(=O)O)CCC3)ccc12
InChIInChI=1S/C13H15N5O2/c14-12-11-4-3-10(18(11)16-8-15-12)9-2-1-6-17(7-5-9)13(19)20/h3-5,8H,1-2,6-7H2,(H,19,20)(H2,14,15,16)
InChIKeyGZYIQBDRXFYAQU-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.47
Rot. Bonds1

About 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid

5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid (PubChem CID 123516938) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid
PubChem CID123516938
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid
SMILESNc1ncnn2c(C3=CCN(C(=O)O)CCC3)ccc12
InChIInChI=1S/C13H15N5O2/c14-12-11-4-3-10(18(11)16-8-15-12)9-2-1-6-17(7-5-9)13(19)20/h3-5,8H,1-2,6-7H2,(H,19,20)(H2,14,15,16)
InChIKeyGZYIQBDRXFYAQU-UHFFFAOYSA-N
XLogP1.47
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 123225587
4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxypiperidine-1-carboxylic acid
CID 71134193
3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxypiperidine-1-carboxylic acid
CID 69304383
7-(4-methylcyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 131980519
[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 167100608
3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 123228089
tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58529670
tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate
CID 58529537
4-(3-amino-6-chloropyridazin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175122167
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate
CID 167259082
1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethanol
CID 90397339
4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 68518703

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The IUPAC name of 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid (CID 123516938) is 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid.
What is the SMILES notation for 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The canonical SMILES for 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid is Nc1ncnn2c(C3=CCN(C(=O)O)CCC3)ccc12.
What is the InChIKey of 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The InChIKey is GZYIQBDRXFYAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-12-11-4-3-10(18(11)16-8-15-12)9-2-1-6-17(7-5-9)13(19)20/h3-5,8H,1-2,6-7H2,(H,19,20)(H2,14,15,16).
What are the key properties of 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid is sourced from PubChem (CID 123516938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).