About [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone (PubChem CID 59836051) has the molecular formula C30H34N6O3
and a molecular weight of 526.64 g/mol. Its IUPAC name is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone |
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| PubChem CID | 59836051 |
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| Molecular Formula | C30H34N6O3 |
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| Molecular Weight | 526.64 g/mol |
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| Exact Mass | 526.27 |
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| IUPAC Name | [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone |
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| SMILES | COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(CCN5CCOCC5)CC4)c3)cc12 |
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| InChI | InChI=1S/C30H34N6O3/c1-38-27-8-3-2-7-25(27)28-26-20-24(21-31-29(26)33-32-28)22-5-4-6-23(19-22)30(37)36-13-11-34(12-14-36)9-10-35-15-17-39-18-16-35/h2-8,19-21H,9-18H2,1H3,(H,31,32,33) |
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| InChIKey | YFNAIIOYTYTRAC-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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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 | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.64 |
| LogP ≤ 5 | 3.39 |
| 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-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone (CID 59836051) is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(CCN5CCOCC5)CC4)c3)cc12.
What is the InChIKey of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
The InChIKey is YFNAIIOYTYTRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-38-27-8-3-2-7-25(27)28-26-20-24(21-31-29(26)33-32-28)22-5-4-6-23(19-22)30(37)36-13-11-34(12-14-36)9-10-35-15-17-39-18-16-35/h2-8,19-21H,9-18H2,1H3,(H,31,32,33).
What are the key properties of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone has a molecular weight of 526.64 g/mol, XLogP of 3.39, 7 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-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59836051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).