4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline

C17H17N5O — CID 145420547

IUPAC4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CC4(COC4)C3)c3cccn3n2)cc1
InChIInChI=1S/C17H17N5O/c18-13-5-3-12(4-6-13)15-19-16(14-2-1-7-22(14)20-15)21-8-17(9-21)10-23-11-17/h1-7H,8-11,18H2
InChIKeyAXCNGRFSMJKYBD-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.82
Rot. Bonds2

About 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline

4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline (PubChem CID 145420547) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
PubChem CID145420547
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CC4(COC4)C3)c3cccn3n2)cc1
InChIInChI=1S/C17H17N5O/c18-13-5-3-12(4-6-13)15-19-16(14-2-1-7-22(14)20-15)21-8-17(9-21)10-23-11-17/h1-7H,8-11,18H2
InChIKeyAXCNGRFSMJKYBD-UHFFFAOYSA-N
XLogP1.82
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The IUPAC name of 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline (CID 145420547) is 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline.
What is the SMILES notation for 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The canonical SMILES for 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline is Nc1ccc(-c2nc(N3CC4(COC4)C3)c3cccn3n2)cc1.
What is the InChIKey of 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The InChIKey is AXCNGRFSMJKYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c18-13-5-3-12(4-6-13)15-19-16(14-2-1-7-22(14)20-15)21-8-17(9-21)10-23-11-17/h1-7H,8-11,18H2.
What are the key properties of 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline has a molecular weight of 307.36 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline is sourced from PubChem (CID 145420547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).