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

C27H33N7O2S — CID 66710853

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

2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide (PubChem CID 66710853) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
• PubChem CID: 66710853
• Molecular Formula: C27H33N7O2S
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.24
• IUPAC Name: 2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
• SMILES: CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5NS(=O)(=O)C(C)(C)C)n4n3)cc2)CC1
• InChI: InChI=1S/C27H33N7O2S/c1-27(2,3)37(35,36)31-24-8-6-5-7-23(24)25-14-13-22-19-28-26(30-34(22)25)29-20-9-11-21(12-10-20)33-17-15-32(4)16-18-33/h5-14,19,31H,15-18H2,1-4H3,(H,29,30)
• InChIKey: WBPWAGMUDKEYPJ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 94.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	4.43
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-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide?

The IUPAC name of 2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide (CID 66710853) is 2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]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-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide?

The canonical SMILES for 2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide is CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5NS(=O)(=O)C(C)(C)C)n4n3)cc2)CC1.

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

The InChIKey is WBPWAGMUDKEYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-27(2,3)37(35,36)31-24-8-6-5-7-23(24)25-14-13-22-19-28-26(30-34(22)25)29-20-9-11-21(12-10-20)33-17-15-32(4)16-18-33/h5-14,19,31H,15-18H2,1-4H3,(H,29,30).

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

2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide has a molecular weight of 519.68 g/mol, XLogP of 4.43, 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-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 66710853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).