6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione

C22H23F2N7O2S — CID 166120862

About 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione

6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione (PubChem CID 166120862) has the molecular formula C22H23F2N7O2S and a molecular weight of 487.54 g/mol. Its IUPAC name is 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione.

Molecular Properties

• Compound Name: 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione
• PubChem CID: 166120862
• Molecular Formula: C22H23F2N7O2S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.16
• IUPAC Name: 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione
• SMILES: CC(C)n1c(=O)c(=O)sc2c(F)cc(-c3nc(Nc4cc(CN(C)C)n(C)n4)ncc3F)cc21
• InChI: InChI=1S/C22H23F2N7O2S/c1-11(2)31-16-7-12(6-14(23)19(16)34-21(33)20(31)32)18-15(24)9-25-22(27-18)26-17-8-13(10-29(3)4)30(5)28-17/h6-9,11H,10H2,1-5H3,(H,25,26,27,28)
• InChIKey: OVNPHXQCILHLGO-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione?

The IUPAC name of 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione (CID 166120862) is 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione.

What is the SMILES notation for 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione?

The canonical SMILES for 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione is CC(C)n1c(=O)c(=O)sc2c(F)cc(-c3nc(Nc4cc(CN(C)C)n(C)n4)ncc3F)cc21.

What is the InChIKey of 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione?

The InChIKey is OVNPHXQCILHLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2S/c1-11(2)31-16-7-12(6-14(23)19(16)34-21(33)20(31)32)18-15(24)9-25-22(27-18)26-17-8-13(10-29(3)4)30(5)28-17/h6-9,11H,10H2,1-5H3,(H,25,26,27,28).

What are the key properties of 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione?

6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione has a molecular weight of 487.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione is sourced from PubChem (CID 166120862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).