2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide

C47H43N13O4S4 — CID 157190840

About 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide

2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide (PubChem CID 157190840) has the molecular formula C47H43N13O4S4 and a molecular weight of 982.22 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;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 Name: 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide
• PubChem CID: 157190840
• Molecular Formula: C47H43N13O4S4
• Molecular Weight: 982.22 g/mol
• Exact Mass: 981.24
• IUPAC Name: 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide
• SMILES: CC(C)(C)CS(=O)(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cs1.NS(=O)(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cs1
• InChI: InChI=1S/C26H26N6O2S2.C21H17N7O2S2/c1-26(2,3)17-36(33,34)25-29-21(16-35-25)23-30-24(28-15-19-11-7-8-13-27-19)22-20(12-14-32(22)31-23)18-9-5-4-6-10-18;22-32(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/h4-14,16H,15,17H2,1-3H3,(H,28,30,31);1-11,13H,12H2,(H2,22,29,30)(H,24,26,27)
• InChIKey: APRHRJYWYKRRPO-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 230.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.22
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;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 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide (CID 157190840) is 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;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 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;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 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide is CC(C)(C)CS(=O)(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cs1.NS(=O)(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cs1.

What is the InChIKey of 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;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 APRHRJYWYKRRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S2.C21H17N7O2S2/c1-26(2,3)17-36(33,34)25-29-21(16-35-25)23-30-24(28-15-19-11-7-8-13-27-19)22-20(12-14-32(22)31-23)18-9-5-4-6-10-18;22-32(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/h4-14,16H,15,17H2,1-3H3,(H,28,30,31);1-11,13H,12H2,(H2,22,29,30)(H,24,26,27).

What are the key properties of 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,3-thiazole-2-sulfonamide?

2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;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 982.22 g/mol, XLogP of 8.52, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,2-dimethylpropylsulfonyl)-1,3-thiazol-4-yl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;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 157190840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).