6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide

C22H18N8O2S — CID 90395154

IUPAC6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)n1
InChIInChI=1S/C22H18N8O2S/c23-33(31,32)19-14-24-13-18(27-19)21-28-22(26-12-16-8-4-5-10-25-16)20-17(9-11-30(20)29-21)15-6-2-1-3-7-15/h1-11,13-14H,12H2,(H2,23,31,32)(H,26,28,29)
InChIKeyYDAWYEKDXUAIEW-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.51
Rot. Bonds6

About 6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide

6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide (PubChem CID 90395154) has the molecular formula C22H18N8O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide.

Molecular Properties

Compound Name6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide
PubChem CID90395154
Molecular FormulaC22H18N8O2S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)n1
InChIInChI=1S/C22H18N8O2S/c23-33(31,32)19-14-24-13-18(27-19)21-28-22(26-12-16-8-4-5-10-25-16)20-17(9-11-30(20)29-21)15-6-2-1-3-7-15/h1-11,13-14H,12H2,(H2,23,31,32)(H,26,28,29)
InChIKeyYDAWYEKDXUAIEW-UHFFFAOYSA-N
XLogP2.51
TPSA141.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
The IUPAC name of 6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide (CID 90395154) is 6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide.
What is the SMILES notation for 6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
The canonical SMILES for 6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)n1.
What is the InChIKey of 6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
The InChIKey is YDAWYEKDXUAIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O2S/c23-33(31,32)19-14-24-13-18(27-19)21-28-22(26-12-16-8-4-5-10-25-16)20-17(9-11-30(20)29-21)15-6-2-1-3-7-15/h1-11,13-14H,12H2,(H2,23,31,32)(H,26,28,29).
What are the key properties of 6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide has a molecular weight of 458.51 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide is sourced from PubChem (CID 90395154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).