2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide

C26H35FN6O2S — CID 154956005

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide (PubChem CID 154956005) has the molecular formula C26H35FN6O2S and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide
• PubChem CID: 154956005
• Molecular Formula: C26H35FN6O2S
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide
• SMILES: [H]N=S(C)(=O)c1ccc(C(=O)Nc2cc(C)nc(N3CCC(C)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C26H35FN6O2S/c1-18-16-22(31-24(29-18)33-12-8-25(2,27)9-13-33)30-23(34)20-5-4-19(36(3,28)35)17-21(20)32-14-10-26(6-7-26)11-15-32/h4-5,16-17,28H,6-15H2,1-3H3,(H,29,30,31,34)
• InChIKey: ZILCFULWMMKULP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 102.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide (CID 154956005) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide is [H]N=S(C)(=O)c1ccc(C(=O)Nc2cc(C)nc(N3CCC(C)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide?

The InChIKey is ZILCFULWMMKULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O2S/c1-18-16-22(31-24(29-18)33-12-8-25(2,27)9-13-33)30-23(34)20-5-4-19(36(3,28)35)17-21(20)32-14-10-26(6-7-26)11-15-32/h4-5,16-17,28H,6-15H2,1-3H3,(H,29,30,31,34).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide has a molecular weight of 514.67 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(methylsulfonimidoyl)benzamide is sourced from PubChem (CID 154956005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).