ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate

C27H24N8O3 — CID 90396883

IUPACethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H24N8O3/c1-2-38-24(37)13-23(36)32-20-12-19(14-29-15-20)26-33-27(31-17-21-16-28-9-10-30-21)25-22(8-11-35(25)34-26)18-6-4-3-5-7-18/h3-12,14-16H,2,13,17H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyJXDRSAJUNHWGEY-UHFFFAOYSA-N
MW508.54 g/mol
LogP3.75
Rot. Bonds9

About ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate

ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate (PubChem CID 90396883) has the molecular formula C27H24N8O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate
PubChem CID90396883
Molecular FormulaC27H24N8O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Nameethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H24N8O3/c1-2-38-24(37)13-23(36)32-20-12-19(14-29-15-20)26-33-27(31-17-21-16-28-9-10-30-21)25-22(8-11-35(25)34-26)18-6-4-3-5-7-18/h3-12,14-16H,2,13,17H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyJXDRSAJUNHWGEY-UHFFFAOYSA-N
XLogP3.75
TPSA136.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate 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 ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate (CID 90396883) is ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate is CCOC(=O)CC(=O)Nc1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate?
The InChIKey is JXDRSAJUNHWGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O3/c1-2-38-24(37)13-23(36)32-20-12-19(14-29-15-20)26-33-27(31-17-21-16-28-9-10-30-21)25-22(8-11-35(25)34-26)18-6-4-3-5-7-18/h3-12,14-16H,2,13,17H2,1H3,(H,32,36)(H,31,33,34).
What are the key properties of ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate?
ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate has a molecular weight of 508.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[[5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]propanoate is sourced from PubChem (CID 90396883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).