cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H25FN4O6S — CID 118711212

About cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 118711212) has the molecular formula C21H25FN4O6S and a molecular weight of 480.52 g/mol. Its IUPAC name is cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 118711212
• Molecular Formula: C21H25FN4O6S
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.15
• IUPAC Name: cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3CCC3)CC2)c1F
• InChI: InChI=1S/C21H25FN4O6S/c1-13-16(6-7-17(25-13)33(2,28)29)32-20-18(22)19(23-12-24-20)30-15-8-10-26(11-9-15)21(27)31-14-4-3-5-14/h6-7,12,14-15H,3-5,8-11H2,1-2H3
• InChIKey: WEZSJMODUHEZCP-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 120.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 118711212) is cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC3CCC3)CC2)c1F.

What is the InChIKey of cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is WEZSJMODUHEZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O6S/c1-13-16(6-7-17(25-13)33(2,28)29)32-20-18(22)19(23-12-24-20)30-15-8-10-26(11-9-15)21(27)31-14-4-3-5-14/h6-7,12,14-15H,3-5,8-11H2,1-2H3.

What are the key properties of cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 118711212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).