methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate

C25H32F2N8O3S — CID 154959557

About methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate

methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate (PubChem CID 154959557) has the molecular formula C25H32F2N8O3S and a molecular weight of 562.65 g/mol. Its IUPAC name is methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate
• PubChem CID: 154959557
• Molecular Formula: C25H32F2N8O3S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.23
• IUPAC Name: methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate
• SMILES: COC(=O)CSNc1cnc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)n1
• InChI: InChI=1S/C25H32F2N8O3S/c1-16-13-17(32-23(29-16)35-11-7-25(26,27)8-12-35)31-22(37)20-21(34-9-5-24(3-4-24)6-10-34)30-18(14-28-20)33-39-15-19(36)38-2/h13-14H,3-12,15H2,1-2H3,(H,30,33)(H,29,31,32,37)
• InChIKey: UCMRJMZNLATCOX-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate?

The IUPAC name of methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate (CID 154959557) is methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate.

What is the SMILES notation for methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate?

The canonical SMILES for methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate is COC(=O)CSNc1cnc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)n1.

What is the InChIKey of methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate?

The InChIKey is UCMRJMZNLATCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N8O3S/c1-16-13-17(32-23(29-16)35-11-7-25(26,27)8-12-35)31-22(37)20-21(34-9-5-24(3-4-24)6-10-34)30-18(14-28-20)33-39-15-19(36)38-2/h13-14H,3-12,15H2,1-2H3,(H,30,33)(H,29,31,32,37).

What are the key properties of methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate?

methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate has a molecular weight of 562.65 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]pyrazin-2-yl]amino]sulfanylacetate is sourced from PubChem (CID 154959557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).