5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C22H18N8O2S — CID 90395165

IUPAC5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C22H18N8O2S/c23-33(31,32)18-10-16(11-25-14-18)21-28-22(27-13-17-12-24-7-8-26-17)20-19(6-9-30(20)29-21)15-4-2-1-3-5-15/h1-12,14H,13H2,(H2,23,31,32)(H,27,28,29)
InChIKeySQCMQZFLFQKJHT-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.51
Rot. Bonds6

About 5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90395165) has the molecular formula C22H18N8O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90395165
Molecular FormulaC22H18N8O2S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C22H18N8O2S/c23-33(31,32)18-10-16(11-25-14-18)21-28-22(27-13-17-12-24-7-8-26-17)20-19(6-9-30(20)29-21)15-4-2-1-3-5-15/h1-12,14H,13H2,(H2,23,31,32)(H,27,28,29)
InChIKeySQCMQZFLFQKJHT-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 5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90395165) is 5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is SQCMQZFLFQKJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O2S/c23-33(31,32)18-10-16(11-25-14-18)21-28-22(27-13-17-12-24-7-8-26-17)20-19(6-9-30(20)29-21)15-4-2-1-3-5-15/h1-12,14H,13H2,(H2,23,31,32)(H,27,28,29).
What are the key properties of 5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-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 5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90395165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).