2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide

C26H34F2N6O2S — CID 171824891

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide (PubChem CID 171824891) has the molecular formula C26H34F2N6O2S and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide
• PubChem CID: 171824891
• Molecular Formula: C26H34F2N6O2S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.24
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide
• SMILES: Cc1cc(N2CCC(F)(F)CC2)nc(NC(=O)c2ccc(NSCCO)cc2N2CCC3(CC2)CC3)n1
• InChI: InChI=1S/C26H34F2N6O2S/c1-18-16-22(34-12-8-26(27,28)9-13-34)30-24(29-18)31-23(36)20-3-2-19(32-37-15-14-35)17-21(20)33-10-6-25(4-5-25)7-11-33/h2-3,16-17,32,35H,4-15H2,1H3,(H,29,30,31,36)
• InChIKey: WWBZPGZDKKRPIC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 93.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide (CID 171824891) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide is Cc1cc(N2CCC(F)(F)CC2)nc(NC(=O)c2ccc(NSCCO)cc2N2CCC3(CC2)CC3)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide?

The InChIKey is WWBZPGZDKKRPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N6O2S/c1-18-16-22(34-12-8-26(27,28)9-13-34)30-24(29-18)31-23(36)20-3-2-19(32-37-15-14-35)17-21(20)33-10-6-25(4-5-25)7-11-33/h2-3,16-17,32,35H,4-15H2,1H3,(H,29,30,31,36).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide has a molecular weight of 532.66 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide is sourced from PubChem (CID 171824891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).