About N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 137289874) has the molecular formula C26H18N8O2S
and a molecular weight of 506.55 g/mol. Its IUPAC name is N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
Molecular Properties
| Compound Name | N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide |
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| PubChem CID | 137289874 |
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| Molecular Formula | C26H18N8O2S |
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| Molecular Weight | 506.55 g/mol |
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| Exact Mass | 506.13 |
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| IUPAC Name | N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide |
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| SMILES | O=C(Nc1nc(O)nc2[nH]ncc12)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 |
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| InChI | InChI=1S/C26H18N8O2S/c35-25(29-23-19-14-28-34-24(19)31-26(36)30-23)18-6-1-2-7-22(18)37-16-9-10-17-20(32-33-21(17)13-16)11-8-15-5-3-4-12-27-15/h1-14H,(H,32,33)(H3,28,29,30,31,34,35,36)/b11-8+ |
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| InChIKey | UVLXLHZQJURNJT-DHZHZOJOSA-N |
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| XLogP | 4.90 |
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| TPSA | 145.36 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 506.55 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 137289874) is N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(Nc1nc(O)nc2[nH]ncc12)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is UVLXLHZQJURNJT-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H18N8O2S/c35-25(29-23-19-14-28-34-24(19)31-26(36)30-23)18-6-1-2-7-22(18)37-16-9-10-17-20(32-33-21(17)13-16)11-8-15-5-3-4-12-27-15/h1-14H,(H,32,33)(H3,28,29,30,31,34,35,36)/b11-8+.
What are the key properties of N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 506.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 137289874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).