2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide

C26H30N6O3S — CID 66711902

About 2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide

2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide (PubChem CID 66711902) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
• PubChem CID: 66711902
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)(C)S(=O)(=O)Nc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nn12
• InChI: InChI=1S/C26H30N6O3S/c1-26(2,3)36(33,34)30-23-7-5-4-6-22(23)24-13-12-21-18-27-25(29-32(21)24)28-19-8-10-20(11-9-19)31-14-16-35-17-15-31/h4-13,18,30H,14-17H2,1-3H3,(H,28,29)
• InChIKey: LJZOWNXBFDVJBB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide (CID 66711902) is 2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide.

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

The canonical SMILES for 2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide is CC(C)(C)S(=O)(=O)Nc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nn12.

What is the InChIKey of 2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide?

The InChIKey is LJZOWNXBFDVJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-26(2,3)36(33,34)30-23-7-5-4-6-22(23)24-13-12-21-18-27-25(29-32(21)24)28-19-8-10-20(11-9-19)31-14-16-35-17-15-31/h4-13,18,30H,14-17H2,1-3H3,(H,28,29).

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

2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide has a molecular weight of 506.63 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 66711902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).