[3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide

C26H29F3N6O5S — CID 140540666

About [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide

[3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide (PubChem CID 140540666) has the molecular formula C26H29F3N6O5S and a molecular weight of 594.62 g/mol. Its IUPAC name is [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide
• PubChem CID: 140540666
• Molecular Formula: C26H29F3N6O5S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.19
• IUPAC Name: [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide
• SMILES: NS(=O)(=O)Cc1cccc(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)c1
• InChI: InChI=1S/C26H29F3N6O5S/c27-26(28,29)40-23-7-2-1-5-21(23)14-32-25-33-15-22(35(36)37)24(34-25)31-13-17-8-10-19(11-9-17)20-6-3-4-18(12-20)16-41(30,38)39/h1-7,12,15,17,19H,8-11,13-14,16H2,(H2,30,38,39)(H2,31,32,33,34)
• InChIKey: GHFWBJODPSLTTJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 162.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide?

The IUPAC name of [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide (CID 140540666) is [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide.

What is the SMILES notation for [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide?

The canonical SMILES for [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide is NS(=O)(=O)Cc1cccc(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)c1.

What is the InChIKey of [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide?

The InChIKey is GHFWBJODPSLTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O5S/c27-26(28,29)40-23-7-2-1-5-21(23)14-32-25-33-15-22(35(36)37)24(34-25)31-13-17-8-10-19(11-9-17)20-6-3-4-18(12-20)16-41(30,38)39/h1-7,12,15,17,19H,8-11,13-14,16H2,(H2,30,38,39)(H2,31,32,33,34).

What are the key properties of [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide?

[3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide has a molecular weight of 594.62 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide is sourced from PubChem (CID 140540666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).