(NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide

C21H28F2N4O2S — CID 169154675

About (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 169154675) has the molecular formula C21H28F2N4O2S and a molecular weight of 438.54 g/mol. Its IUPAC name is (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 169154675
• Molecular Formula: C21H28F2N4O2S
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.19
• IUPAC Name: (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide
• SMILES: C/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cn2c(=O)c(C)c(N3CCC(F)(F)CC3)nc12
• InChI: InChI=1S/C21H28F2N4O2S/c1-13-11-16(15(3)25-30(29)20(4,5)6)18-24-17(14(2)19(28)27(18)12-13)26-9-7-21(22,23)8-10-26/h11-12H,7-10H2,1-6H3/b25-15-/t30-/m1/s1
• InChIKey: HRFYVENXQJENCZ-HOPWNJNGSA-N
• XLogP: 3.82
• TPSA: 67.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 169154675) is (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cn2c(=O)c(C)c(N3CCC(F)(F)CC3)nc12.

What is the InChIKey of (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is HRFYVENXQJENCZ-HOPWNJNGSA-N. The full InChI is InChI=1S/C21H28F2N4O2S/c1-13-11-16(15(3)25-30(29)20(4,5)6)18-24-17(14(2)19(28)27(18)12-13)26-9-7-21(22,23)8-10-26/h11-12H,7-10H2,1-6H3/b25-15-/t30-/m1/s1.

What are the key properties of (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide?

(NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 438.54 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ,R)-N-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).