About 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537532) has the molecular formula C33H31N5O5S
and a molecular weight of 609.71 g/mol. Its IUPAC name is 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 118537532 |
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| Molecular Formula | C33H31N5O5S |
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| Molecular Weight | 609.71 g/mol |
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| Exact Mass | 609.20 |
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| IUPAC Name | 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | CC(C)(C)Oc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3n2S(=O)(=O)c2ccccc2)cn1 |
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| InChI | InChI=1S/C33H31N5O5S/c1-33(2,3)43-30-12-10-23(20-35-30)28-18-27-31(22-9-11-29(24(17-22)19-34)42-25-13-15-41-16-14-25)36-21-37-32(27)38(28)44(39,40)26-7-5-4-6-8-26/h4-12,17-18,20-21,25H,13-16H2,1-3H3 |
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| InChIKey | TWGJNNNAZGCZKA-UHFFFAOYSA-N |
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| XLogP | 6.00 |
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| TPSA | 129.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.71 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537532) is 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(C)Oc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3n2S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is TWGJNNNAZGCZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O5S/c1-33(2,3)43-30-12-10-23(20-35-30)28-18-27-31(22-9-11-29(24(17-22)19-34)42-25-13-15-41-16-14-25)36-21-37-32(27)38(28)44(39,40)26-7-5-4-6-8-26/h4-12,17-18,20-21,25H,13-16H2,1-3H3.
What are the key properties of 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 609.71 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(benzenesulfonyl)-6-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).