2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C27H33F2N7O4S — CID 170331915

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170331915) has the molecular formula C27H33F2N7O4S and a molecular weight of 589.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170331915
• Molecular Formula: C27H33F2N7O4S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.23
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1nc(N2CCC(F)(F)CC2)cc2nccn12)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C27H33F2N7O4S/c28-27(29)7-12-35(13-8-27)23-18-22-30-9-14-36(22)25(31-23)32-24(38)20-2-1-19(33-41(39,40)16-15-37)17-21(20)34-10-5-26(3-4-26)6-11-34/h1-2,9,14,17-18,33,37H,3-8,10-13,15-16H2,(H,31,32,38)
• InChIKey: TUBNTSJCOFGYFQ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 132.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170331915) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1nc(N2CCC(F)(F)CC2)cc2nccn12)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is TUBNTSJCOFGYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O4S/c28-27(29)7-12-35(13-8-27)23-18-22-30-9-14-36(22)25(31-23)32-24(38)20-2-1-19(33-41(39,40)16-15-37)17-21(20)34-10-5-26(3-4-26)6-11-34/h1-2,9,14,17-18,33,37H,3-8,10-13,15-16H2,(H,31,32,38).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 589.67 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 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-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170331915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).