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

C21H17N9O2S — CID 90395162

IUPAC6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)n1
InChIInChI=1S/C21H17N9O2S/c22-33(31,32)18-13-24-12-17(27-18)20-28-21(26-11-15-10-23-7-8-25-15)19-16(6-9-30(19)29-20)14-4-2-1-3-5-14/h1-10,12-13H,11H2,(H2,22,31,32)(H,26,28,29)
InChIKeyBRGVHPJQJPSDJP-UHFFFAOYSA-N
MW459.50 g/mol
LogP1.90
Rot. Bonds6

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

6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide (PubChem CID 90395162) has the molecular formula C21H17N9O2S and a molecular weight of 459.50 g/mol. Its IUPAC name is 6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide.

Molecular Properties

Compound Name6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide
PubChem CID90395162
Molecular FormulaC21H17N9O2S
Molecular Weight459.50 g/mol
Exact Mass459.12
IUPAC Name6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)n1
InChIInChI=1S/C21H17N9O2S/c22-33(31,32)18-13-24-12-17(27-18)20-28-21(26-11-15-10-23-7-8-25-15)19-16(6-9-30(19)29-20)14-4-2-1-3-5-14/h1-10,12-13H,11H2,(H2,22,31,32)(H,26,28,29)
InChIKeyBRGVHPJQJPSDJP-UHFFFAOYSA-N
XLogP1.90
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
The IUPAC name of 6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide (CID 90395162) is 6-[5-phenyl-4-(pyrazin-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-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
The canonical SMILES for 6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)n1.
What is the InChIKey of 6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
The InChIKey is BRGVHPJQJPSDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O2S/c22-33(31,32)18-13-24-12-17(27-18)20-28-21(26-11-15-10-23-7-8-25-15)19-16(6-9-30(19)29-20)14-4-2-1-3-5-14/h1-10,12-13H,11H2,(H2,22,31,32)(H,26,28,29).
What are the key properties of 6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide has a molecular weight of 459.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide is sourced from PubChem (CID 90395162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).