6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane

C₂₂H₂₉FN₆ — CID 171092466

About 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane

6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane (PubChem CID 171092466) has the molecular formula C₂₂H₂₉FN₆ and a molecular weight of 396.51 g/mol. Its IUPAC name is 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane.

Molecular Properties

• Compound Name: 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane
• PubChem CID: 171092466
• Molecular Formula: C₂₂H₂₉FN₆
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.24
• IUPAC Name: 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane
• SMILES: Cc1ncncc1-c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1
• InChI: InChI=1S/C22H29FN6/c1-16-19(12-24-15-26-16)21-20(9-17(23)11-25-21)29-7-5-28(6-8-29)18-3-4-22(10-18)13-27(2)14-22/h9,11-12,15,18H,3-8,10,13-14H2,1-2H3
• InChIKey: HPNSRMYVTWBFCS-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 48.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane?

The IUPAC name of 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane (CID 171092466) is 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane.

What is the SMILES notation for 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane?

The canonical SMILES for 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane is Cc1ncncc1-c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1.

What is the InChIKey of 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane?

The InChIKey is HPNSRMYVTWBFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6/c1-16-19(12-24-15-26-16)21-20(9-17(23)11-25-21)29-7-5-28(6-8-29)18-3-4-22(10-18)13-27(2)14-22/h9,11-12,15,18H,3-8,10,13-14H2,1-2H3.

What are the key properties of 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane?

6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane has a molecular weight of 396.51 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane is sourced from PubChem (CID 171092466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171092466 — identifiers, structure, computed properties (public domain)

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