About [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone
[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone (PubChem CID 59836108) has the molecular formula C31H36N6O3
and a molecular weight of 540.67 g/mol. Its IUPAC name is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone |
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| PubChem CID | 59836108 |
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| Molecular Formula | C31H36N6O3 |
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| Molecular Weight | 540.67 g/mol |
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| Exact Mass | 540.28 |
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| IUPAC Name | [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone |
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| SMILES | COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(CCCN5CCOCC5)CC4)c3)cc12 |
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| InChI | InChI=1S/C31H36N6O3/c1-39-28-9-3-2-8-26(28)29-27-21-25(22-32-30(27)34-33-29)23-6-4-7-24(20-23)31(38)37-14-12-35(13-15-37)10-5-11-36-16-18-40-19-17-36/h2-4,6-9,20-22H,5,10-19H2,1H3,(H,32,33,34) |
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| InChIKey | NINRPTBYFGRVEQ-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 86.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.67 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone (CID 59836108) is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(CCCN5CCOCC5)CC4)c3)cc12.
What is the InChIKey of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone?
The InChIKey is NINRPTBYFGRVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-39-28-9-3-2-8-26(28)29-27-21-25(22-32-30(27)34-33-29)23-6-4-7-24(20-23)31(38)37-14-12-35(13-15-37)10-5-11-36-16-18-40-19-17-36/h2-4,6-9,20-22H,5,10-19H2,1H3,(H,32,33,34).
What are the key properties of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone?
[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone has a molecular weight of 540.67 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59836108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).