2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C30H32F2N6O3S — CID 69135627

About 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69135627) has the molecular formula C30H32F2N6O3S and a molecular weight of 594.69 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 69135627
• Molecular Formula: C30H32F2N6O3S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.22
• IUPAC Name: 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: CN1CCN(CCCOc2ccc(-c3cc(Nc4ccc(NS(=O)(=O)c5c(F)cccc5F)cc4)ncn3)cc2)CC1
• InChI: InChI=1S/C30H32F2N6O3S/c1-37-15-17-38(18-16-37)14-3-19-41-25-12-6-22(7-13-25)28-20-29(34-21-33-28)35-23-8-10-24(11-9-23)36-42(39,40)30-26(31)4-2-5-27(30)32/h2,4-13,20-21,36H,3,14-19H2,1H3,(H,33,34,35)
• InChIKey: NISAVDGJXJXDQE-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The IUPAC name of 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69135627) is 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The canonical SMILES for 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CN1CCN(CCCOc2ccc(-c3cc(Nc4ccc(NS(=O)(=O)c5c(F)cccc5F)cc4)ncn3)cc2)CC1.

What is the InChIKey of 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The InChIKey is NISAVDGJXJXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O3S/c1-37-15-17-38(18-16-37)14-3-19-41-25-12-6-22(7-13-25)28-20-29(34-21-33-28)35-23-8-10-24(11-9-23)36-42(39,40)30-26(31)4-2-5-27(30)32/h2,4-13,20-21,36H,3,14-19H2,1H3,(H,33,34,35).

What are the key properties of 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 594.69 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69135627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).