2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide

C26H36N6O4S — CID 149136369

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide (PubChem CID 149136369) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide
• PubChem CID: 149136369
• Molecular Formula: C26H36N6O4S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide
• SMILES: CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C26H36N6O4S/c1-4-37(34,35)30-20-5-6-21(22(16-20)31-11-9-26(7-8-26)10-12-31)24(33)28-23-15-18(2)27-25(29-23)32-13-14-36-19(3)17-32/h5-6,15-16,19,30H,4,7-14,17H2,1-3H3,(H,27,28,29,33)/t19-/m1/s1
• InChIKey: REZHGKKBARSAKU-LJQANCHMSA-N
• XLogP: 3.40
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide (CID 149136369) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide is CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide?

The InChIKey is REZHGKKBARSAKU-LJQANCHMSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-4-37(34,35)30-20-5-6-21(22(16-20)31-11-9-26(7-8-26)10-12-31)24(33)28-23-15-18(2)27-25(29-23)32-13-14-36-19(3)17-32/h5-6,15-16,19,30H,4,7-14,17H2,1-3H3,(H,27,28,29,33)/t19-/m1/s1.

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide has a molecular weight of 528.68 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 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)-4-(ethylsulfonylamino)-N-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 149136369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).