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 |
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| PubChem CID | 149136369 |
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| Molecular Formula | C26H36N6O4S |
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| Molecular Weight | 528.68 g/mol |
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| Exact Mass | 528.25 |
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| 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 |
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| SMILES | CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)c1 |
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| 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 |
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| InChIKey | REZHGKKBARSAKU-LJQANCHMSA-N |
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| XLogP | 3.40 |
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| TPSA | 116.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.68 |
| LogP ≤ 5 | 3.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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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).