6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane

C26H33F4N6OS+ — CID 165407736

About 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane

6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane (PubChem CID 165407736) has the molecular formula C26H33F4N6OS+ and a molecular weight of 553.65 g/mol. Its IUPAC name is 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane.

Molecular Properties

• Compound Name: 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
• PubChem CID: 165407736
• Molecular Formula: C26H33F4N6OS+
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.24
• IUPAC Name: 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
• SMILES: CC.CN(Cc1cccc(C(F)F)c1F)c1ncnc2c1cc([N+]1(F)CCS(=NC3CC3)CC1)c(=O)n2C
• InChI: InChI=1S/C24H27F4N6OS.C2H6/c1-32(13-15-4-3-5-17(20(15)25)21(26)27)22-18-12-19(24(35)33(2)23(18)30-14-29-22)34(28)8-10-36(11-9-34)31-16-6-7-16;1-2/h3-5,12,14,16,21H,6-11,13H2,1-2H3;1-2H3/q+1
• InChIKey: AQUSQNDUWFZDGL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane?

The IUPAC name of 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane (CID 165407736) is 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane.

What is the SMILES notation for 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane?

The canonical SMILES for 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane is CC.CN(Cc1cccc(C(F)F)c1F)c1ncnc2c1cc([N+]1(F)CCS(=NC3CC3)CC1)c(=O)n2C.

What is the InChIKey of 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane?

The InChIKey is AQUSQNDUWFZDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N6OS.C2H6/c1-32(13-15-4-3-5-17(20(15)25)21(26)27)22-18-12-19(24(35)33(2)23(18)30-14-29-22)34(28)8-10-36(11-9-34)31-16-6-7-16;1-2/h3-5,12,14,16,21H,6-11,13H2,1-2H3;1-2H3/q+1;.

What are the key properties of 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane?

6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane has a molecular weight of 553.65 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclopropylimino-4-fluoro-1,4-thiazinan-4-ium-4-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 165407736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).