2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C24H32N6O5S — CID 147100320

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 147100320) has the molecular formula C24H32N6O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 147100320
• Molecular Formula: C24H32N6O5S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(O)C2)n1
• InChI: InChI=1S/C24H32N6O5S/c1-16-12-21(27-23(25-16)30-14-18(32)15-30)26-22(33)19-3-2-17(28-36(34,35)11-10-31)13-20(19)29-8-6-24(4-5-24)7-9-29/h2-3,12-13,18,28,31-32H,4-11,14-15H2,1H3,(H,25,26,27,33)
• InChIKey: BKNLEOURALQEGE-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 147.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 147100320) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(O)C2)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is BKNLEOURALQEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5S/c1-16-12-21(27-23(25-16)30-14-18(32)15-30)26-22(33)19-3-2-17(28-36(34,35)11-10-31)13-20(19)29-8-6-24(4-5-24)7-9-29/h2-3,12-13,18,28,31-32H,4-11,14-15H2,1H3,(H,25,26,27,33).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 516.62 g/mol, XLogP of 1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 147100320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).