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

IUPACethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate
SMILESCCOC(=O)CNSc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=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)
InChIKeyLEAIOEAETNYJIQ-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.63
Rot. Bonds10

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 Nameethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate
PubChem CID144706569
Molecular FormulaC27H25N7O2S
Molecular Weight511.61 g/mol
Exact Mass511.18
IUPAC Nameethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate
SMILESCCOC(=O)CNSc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=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)
InChIKeyLEAIOEAETNYJIQ-UHFFFAOYSA-N
XLogP4.63
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).