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

C21H17N7O2S2 — CID 78323679

IUPAC4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cs1
InChIInChI=1S/C21H17N7O2S2/c22-32(29,30)21-25-17(13-31-21)19-26-20(24-12-15-8-4-5-10-23-15)18-16(9-11-28(18)27-19)14-6-2-1-3-7-14/h1-11,13H,12H2,(H2,22,29,30)(H,24,26,27)
InChIKeyCVYSAQVCDSCOFF-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.17
Rot. Bonds6

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

4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide (PubChem CID 78323679) has the molecular formula C21H17N7O2S2 and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound Name4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide
PubChem CID78323679
Molecular FormulaC21H17N7O2S2
Molecular Weight463.55 g/mol
Exact Mass463.09
IUPAC Name4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cs1
InChIInChI=1S/C21H17N7O2S2/c22-32(29,30)21-25-17(13-31-21)19-26-20(24-12-15-8-4-5-10-23-15)18-16(9-11-28(18)27-19)14-6-2-1-3-7-14/h1-11,13H,12H2,(H2,22,29,30)(H,24,26,27)
InChIKeyCVYSAQVCDSCOFF-UHFFFAOYSA-N
XLogP3.17
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide?
The IUPAC name of 4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide (CID 78323679) is 4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for 4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide?
The canonical SMILES for 4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide is NS(=O)(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cs1.
What is the InChIKey of 4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide?
The InChIKey is CVYSAQVCDSCOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2S2/c22-32(29,30)21-25-17(13-31-21)19-26-20(24-12-15-8-4-5-10-23-15)18-16(9-11-28(18)27-19)14-6-2-1-3-7-14/h1-11,13H,12H2,(H2,22,29,30)(H,24,26,27).
What are the key properties of 4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide?
4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide has a molecular weight of 463.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 78323679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).