About 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone
1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone (PubChem CID 158361845) has the molecular formula C31H40N6O5S
and a molecular weight of 608.77 g/mol. Its IUPAC name is 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone.
Molecular Properties
| Compound Name | 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone |
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| PubChem CID | 158361845 |
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| Molecular Formula | C31H40N6O5S |
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| Molecular Weight | 608.77 g/mol |
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| Exact Mass | 608.28 |
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| IUPAC Name | 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone |
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| SMILES | O=C(CS(=O)(=O)N1CCOCC1)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1 |
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| InChI | InChI=1S/C31H40N6O5S/c38-28(22-43(39,40)36-15-19-42-20-16-36)26-21-27(35-11-9-24(10-12-35)34-13-17-41-18-14-34)29-30(23-5-4-6-23)33-37(31(29)32-26)25-7-2-1-3-8-25/h1-3,7-8,21,23-24H,4-6,9-20,22H2 |
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| InChIKey | OHZJKVVNODPAMY-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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| TPSA | 110.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 608.77 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone?
The IUPAC name of 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone (CID 158361845) is 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone.
What is the SMILES notation for 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone?
The canonical SMILES for 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone is O=C(CS(=O)(=O)N1CCOCC1)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone?
The InChIKey is OHZJKVVNODPAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5S/c38-28(22-43(39,40)36-15-19-42-20-16-36)26-21-27(35-11-9-24(10-12-35)34-13-17-41-18-14-34)29-30(23-5-4-6-23)33-37(31(29)32-26)25-7-2-1-3-8-25/h1-3,7-8,21,23-24H,4-6,9-20,22H2.
What are the key properties of 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone?
1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone has a molecular weight of 608.77 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone is sourced from PubChem (CID 158361845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).