ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C18H21N5O2 — CID 54221142

IUPACethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(NCCc3ccccn3)c2c1CC
InChIInChI=1S/C18H21N5O2/c1-3-14-15(18(24)25-4-2)11-23-16(14)17(21-12-22-23)20-10-8-13-7-5-6-9-19-13/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,20,21,22)
InChIKeyQCROBTKWHAJCOW-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.52
Rot. Bonds7

About ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 54221142) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID54221142
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Nameethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(NCCc3ccccn3)c2c1CC
InChIInChI=1S/C18H21N5O2/c1-3-14-15(18(24)25-4-2)11-23-16(14)17(21-12-22-23)20-10-8-13-7-5-6-9-19-13/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,20,21,22)
InChIKeyQCROBTKWHAJCOW-UHFFFAOYSA-N
XLogP2.52
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 54221142) is ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(NCCc3ccccn3)c2c1CC.
What is the InChIKey of ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is QCROBTKWHAJCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-14-15(18(24)25-4-2)11-23-16(14)17(21-12-22-23)20-10-8-13-7-5-6-9-19-13/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4-(2-pyridin-2-ylethylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 54221142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).