N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide

C26H28N6O4S — CID 66710898

About N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide

N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide (PubChem CID 66710898) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
• PubChem CID: 66710898
• Molecular Formula: C26H28N6O4S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.19
• IUPAC Name: N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
• SMILES: CS(=O)(=O)CCNC(=O)c1ccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1
• InChI: InChI=1S/C26H28N6O4S/c1-37(34,35)17-12-27-25(33)20-4-2-19(3-5-20)24-11-10-23-18-28-26(30-32(23)24)29-21-6-8-22(9-7-21)31-13-15-36-16-14-31/h2-11,18H,12-17H2,1H3,(H,27,33)(H,29,30)
• InChIKey: GWKKCMJLCJUGNP-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide?

The IUPAC name of N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide (CID 66710898) is N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide.

What is the SMILES notation for N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide?

The canonical SMILES for N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide is CS(=O)(=O)CCNC(=O)c1ccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1.

What is the InChIKey of N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide?

The InChIKey is GWKKCMJLCJUGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-37(34,35)17-12-27-25(33)20-4-2-19(3-5-20)24-11-10-23-18-28-26(30-32(23)24)29-21-6-8-22(9-7-21)31-13-15-36-16-14-31/h2-11,18H,12-17H2,1H3,(H,27,33)(H,29,30).

What are the key properties of N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide?

N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide has a molecular weight of 520.62 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylsulfonylethyl)-4-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide is sourced from PubChem (CID 66710898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).