N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide

C27H36N6O4S — CID 171824849

About N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide

N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 171824849) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 171824849
• Molecular Formula: C27H36N6O4S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.25
• IUPAC Name: N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: Cc1cc(N2CCC3(CC3)C2)nc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1
• InChI: InChI=1S/C27H36N6O4S/c1-19-16-23(33-13-10-27(18-33)6-7-27)29-25(28-19)30-24(35)21-3-2-20(31-38(36,37)15-14-34)17-22(21)32-11-8-26(4-5-26)9-12-32/h2-3,16-17,31,34H,4-15,18H2,1H3,(H,28,29,30,35)
• InChIKey: RNLHSRLRIYMNOX-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide (CID 171824849) is N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(N2CCC3(CC3)C2)nc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1.

What is the InChIKey of N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is RNLHSRLRIYMNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-19-16-23(33-13-10-27(18-33)6-7-27)29-25(28-19)30-24(35)21-3-2-20(31-38(36,37)15-14-34)17-22(21)32-11-8-26(4-5-26)9-12-32/h2-3,16-17,31,34H,4-15,18H2,1H3,(H,28,29,30,35).

What are the key properties of N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 540.69 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 171824849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).