3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane

C21H25F4N4O4S- — CID 159658434

About 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane

3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane (PubChem CID 159658434) has the molecular formula C21H25F4N4O4S- and a molecular weight of 505.51 g/mol. Its IUPAC name is 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane.

Molecular Properties

• Compound Name: 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane
• PubChem CID: 159658434
• Molecular Formula: C21H25F4N4O4S-
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.15
• IUPAC Name: 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane
• SMILES: C.Cc1c(Nc2ccc(S(=O)[O-])cc2F)ncnc1OC1CC2COCC(C1)N2CC(F)(F)F
• InChI: InChI=1S/C20H22F4N4O4S.CH4/c1-11-18(27-17-3-2-15(33(29)30)6-16(17)21)25-10-26-19(11)32-14-4-12-7-31-8-13(5-14)28(12)9-20(22,23)24;/h2-3,6,10,12-14H,4-5,7-9H2,1H3,(H,29,30)(H,25,26,27);1H4/p-1
• InChIKey: DBTYJPSTPVKOEE-UHFFFAOYSA-M
• XLogP: 3.71
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane?

The IUPAC name of 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane (CID 159658434) is 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane.

What is the SMILES notation for 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane?

The canonical SMILES for 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane is C.Cc1c(Nc2ccc(S(=O)[O-])cc2F)ncnc1OC1CC2COCC(C1)N2CC(F)(F)F.

What is the InChIKey of 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane?

The InChIKey is DBTYJPSTPVKOEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F4N4O4S.CH4/c1-11-18(27-17-3-2-15(33(29)30)6-16(17)21)25-10-26-19(11)32-14-4-12-7-31-8-13(5-14)28(12)9-20(22,23)24;/h2-3,6,10,12-14H,4-5,7-9H2,1H3,(H,29,30)(H,25,26,27);1H4/p-1.

What are the key properties of 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane?

3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane has a molecular weight of 505.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane is sourced from PubChem (CID 159658434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).