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

C27H25N7O4S — CID 90386215

IUPACethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H25N7O4S/c1-2-38-24(35)18-31-39(36,37)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)
InChIKeyDTSRVTYWHMCHHQ-UHFFFAOYSA-N
MW543.61 g/mol
LogP3.31
Rot. Bonds10

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

ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfonylamino]acetate (PubChem CID 90386215) has the molecular formula C27H25N7O4S and a molecular weight of 543.61 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]sulfonylamino]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]sulfonylamino]acetate
PubChem CID90386215
Molecular FormulaC27H25N7O4S
Molecular Weight543.61 g/mol
Exact Mass543.17
IUPAC Nameethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H25N7O4S/c1-2-38-24(35)18-31-39(36,37)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)
InChIKeyDTSRVTYWHMCHHQ-UHFFFAOYSA-N
XLogP3.31
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]sulfonylamino]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]sulfonylamino]acetate (CID 90386215) is ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfonylamino]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]sulfonylamino]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]sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1cncc(-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]sulfonylamino]acetate?
The InChIKey is DTSRVTYWHMCHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4S/c1-2-38-24(35)18-31-39(36,37)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]sulfonylamino]acetate?
ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfonylamino]acetate has a molecular weight of 543.61 g/mol, XLogP of 3.31, 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]sulfonylamino]acetate is sourced from PubChem (CID 90386215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).