2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid

C32H33F2N7O4S — CID 69135898

About 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid

2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid (PubChem CID 69135898) has the molecular formula C32H33F2N7O4S and a molecular weight of 649.72 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
• PubChem CID: 69135898
• Molecular Formula: C32H33F2N7O4S
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.23
• IUPAC Name: 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
• SMILES: CN1CCN(CCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6c(F)cccc6F)cc5)ncn4)ccc32)CC1.O=CO
• InChI: InChI=1S/C31H31F2N7O2S.CH2O2/c1-38-13-15-39(16-14-38)17-18-40-12-11-23-19-22(5-10-29(23)40)28-20-30(35-21-34-28)36-24-6-8-25(9-7-24)37-43(41,42)31-26(32)3-2-4-27(31)33;2-1-3/h2-12,19-21,37H,13-18H2,1H3,(H,34,35,36);1H,(H,2,3)
• InChIKey: TUHRQRONSSXGSP-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid?

The IUPAC name of 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid (CID 69135898) is 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid.

What is the SMILES notation for 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid?

The canonical SMILES for 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid is CN1CCN(CCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6c(F)cccc6F)cc5)ncn4)ccc32)CC1.O=CO.

What is the InChIKey of 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid?

The InChIKey is TUHRQRONSSXGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O2S.CH2O2/c1-38-13-15-39(16-14-38)17-18-40-12-11-23-19-22(5-10-29(23)40)28-20-30(35-21-34-28)36-24-6-8-25(9-7-24)37-43(41,42)31-26(32)3-2-4-27(31)33;2-1-3/h2-12,19-21,37H,13-18H2,1H3,(H,34,35,36);1H,(H,2,3).

What are the key properties of 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid?

2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid has a molecular weight of 649.72 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid is sourced from PubChem (CID 69135898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).