2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide

C25H34N6O5S — CID 146973136

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide (PubChem CID 146973136) has the molecular formula C25H34N6O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide
• PubChem CID: 146973136
• Molecular Formula: C25H34N6O5S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.23
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide
• SMILES: C[C@H]1CN(c2nccc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)CCO1
• InChI: InChI=1S/C25H34N6O5S/c1-18-17-31(12-14-36-18)24-26-9-4-22(28-24)27-23(33)20-3-2-19(29-37(34,35)15-13-32)16-21(20)30-10-7-25(5-6-25)8-11-30/h2-4,9,16,18,29,32H,5-8,10-15,17H2,1H3,(H,26,27,28,33)/t18-/m0/s1
• InChIKey: AMVBEKFEGVZCDX-SFHVURJKSA-N
• XLogP: 2.07
• TPSA: 136.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	2.07
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)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide (CID 146973136) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide.

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

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide is C[C@H]1CN(c2nccc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)CCO1.

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

The InChIKey is AMVBEKFEGVZCDX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H34N6O5S/c1-18-17-31(12-14-36-18)24-26-9-4-22(28-24)27-23(33)20-3-2-19(29-37(34,35)15-13-32)16-21(20)30-10-7-25(5-6-25)8-11-30/h2-4,9,16,18,29,32H,5-8,10-15,17H2,1H3,(H,26,27,28,33)/t18-/m0/s1.

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

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide has a molecular weight of 530.65 g/mol, XLogP of 2.07, 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)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 146973136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).