About 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537376) has the molecular formula C32H33N5O3
and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile |
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| PubChem CID | 118537376 |
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| Molecular Formula | C32H33N5O3 |
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| Molecular Weight | 535.65 g/mol |
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| Exact Mass | 535.26 |
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| IUPAC Name | 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile |
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| SMILES | N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCOCC1 |
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| InChI | InChI=1S/C32H33N5O3/c33-19-24-17-23(3-6-31(24)40-27-8-15-38-16-9-27)28-7-10-34-32-29(28)18-30(35-32)22-1-4-25(5-2-22)36-11-13-37(14-12-36)26-20-39-21-26/h1-7,10,17-18,26-27H,8-9,11-16,20-21H2,(H,34,35) |
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| InChIKey | SJJKBERVVQPRLP-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 86.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 535.65 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537376) is 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is SJJKBERVVQPRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c33-19-24-17-23(3-6-31(24)40-27-8-15-38-16-9-27)28-7-10-34-32-29(28)18-30(35-32)22-1-4-25(5-2-22)36-11-13-37(14-12-36)26-20-39-21-26/h1-7,10,17-18,26-27H,8-9,11-16,20-21H2,(H,34,35).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 535.65 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).