About 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 59836168) has the molecular formula C29H31N7O4
and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.
Molecular Properties
| Compound Name | 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone |
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| PubChem CID | 59836168 |
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| Molecular Formula | C29H31N7O4 |
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| Molecular Weight | 541.61 g/mol |
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| Exact Mass | 541.24 |
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| IUPAC Name | 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone |
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| SMILES | COc1ccccc1-c1[nH]nc2ncc(-c3cncc(C(=O)N4CCN(CC(=O)N5CCOCC5)CC4)c3)cc12 |
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| InChI | InChI=1S/C29H31N7O4/c1-39-25-5-3-2-4-23(25)27-24-15-21(18-31-28(24)33-32-27)20-14-22(17-30-16-20)29(38)36-8-6-34(7-9-36)19-26(37)35-10-12-40-13-11-35/h2-5,14-18H,6-13,19H2,1H3,(H,31,32,33) |
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| InChIKey | UCYZTCRZUVWRKO-UHFFFAOYSA-N |
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| XLogP | 2.31 |
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| TPSA | 116.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 541.61 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 59836168) is 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is COc1ccccc1-c1[nH]nc2ncc(-c3cncc(C(=O)N4CCN(CC(=O)N5CCOCC5)CC4)c3)cc12.
What is the InChIKey of 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is UCYZTCRZUVWRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-39-25-5-3-2-4-23(25)27-24-15-21(18-31-28(24)33-32-27)20-14-22(17-30-16-20)29(38)36-8-6-34(7-9-36)19-26(37)35-10-12-40-13-11-35/h2-5,14-18H,6-13,19H2,1H3,(H,31,32,33).
What are the key properties of 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 541.61 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 59836168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).