2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide

C26H36N6O5S — CID 147880269

About 2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide (PubChem CID 147880269) has the molecular formula C26H36N6O5S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide
• PubChem CID: 147880269
• Molecular Formula: C26H36N6O5S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide
• SMILES: C[C@@H]1CN(c2nccc(NC(=O)c3ccc(NS(=O)(=O)[C@@H](C)CO)cc3N3CCC4(CC3)CC4)n2)CCO1
• InChI: InChI=1S/C26H36N6O5S/c1-18-16-32(13-14-37-18)25-27-10-5-23(29-25)28-24(34)21-4-3-20(30-38(35,36)19(2)17-33)15-22(21)31-11-8-26(6-7-26)9-12-31/h3-5,10,15,18-19,30,33H,6-9,11-14,16-17H2,1-2H3,(H,27,28,29,34)/t18-,19+/m1/s1
• InChIKey: IAHRXNBHVAZFBW-MOPGFXCFSA-N
• XLogP: 2.46
• TPSA: 136.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	2.46
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-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide (CID 147880269) is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[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-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide?

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

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide?

The InChIKey is IAHRXNBHVAZFBW-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H36N6O5S/c1-18-16-32(13-14-37-18)25-27-10-5-23(29-25)28-24(34)21-4-3-20(30-38(35,36)19(2)17-33)15-22(21)31-11-8-26(6-7-26)9-12-31/h3-5,10,15,18-19,30,33H,6-9,11-14,16-17H2,1-2H3,(H,27,28,29,34)/t18-,19+/m1/s1.

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide has a molecular weight of 544.68 g/mol, XLogP of 2.46, 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-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 147880269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).