Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate

C₂₇H₂₅N₇O₂S — CID 144706569

About Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate

Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate (PubChem CID 144706569) has the molecular formula C₂₇H₂₅N₇O₂S and a molecular weight of 511.61 g/mol. Its IUPAC name is ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate
• PubChem CID: 144706569
• Molecular Formula: C₂₇H₂₅N₇O₂S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.18
• IUPAC Name: ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate
• SMILES: CCOC(=O)CNSc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
• InChI: InChI=1S/C27H25N7O2S/c1-2-36-24(35)18-31-37-22-14-20(15-28-17-22)26-32-27(30-16-21-10-6-7-12-29-21)25-23(11-13-34(25)33-26)19-8-4-3-5-9-19/h3-15,17,31H,2,16,18H2,1H3,(H,30,32,33)
• InChIKey: LEAIOEAETNYJIQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 106.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate?

The IUPAC name of Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate (CID 144706569) is ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate.

What is the SMILES notation for Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate?

The canonical SMILES for Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate is CCOC(=O)CNSc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.

What is the InChIKey of Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate?

The InChIKey is LEAIOEAETNYJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2S/c1-2-36-24(35)18-31-37-22-14-20(15-28-17-22)26-32-27(30-16-21-10-6-7-12-29-21)25-23(11-13-34(25)33-26)19-8-4-3-5-9-19/h3-15,17,31H,2,16,18H2,1H3,(H,30,32,33).

What are the key properties of Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate?

Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate has a molecular weight of 511.61 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate is sourced from PubChem (CID 144706569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144706569 — identifiers, structure, computed properties (public domain)

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