About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537405) has the molecular formula C30H30N6O4
and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile |
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| PubChem CID | 118537405 |
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| Molecular Formula | C30H30N6O4 |
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| Molecular Weight | 538.61 g/mol |
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| Exact Mass | 538.23 |
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| IUPAC Name | 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile |
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| SMILES | N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1 |
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| InChI | InChI=1S/C30H30N6O4/c31-17-22-15-21(3-6-27(22)40-24-7-9-36(10-8-24)28(38)18-37)29-25-16-26(34-30(25)33-19-32-29)20-1-4-23(5-2-20)35-11-13-39-14-12-35/h1-6,15-16,19,24,37H,7-14,18H2,(H,32,33,34) |
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| InChIKey | KDGONYKXTUCTEW-UHFFFAOYSA-N |
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| XLogP | 3.36 |
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| TPSA | 127.60 Ų |
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| H-Bond Donors | 2 |
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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 | 538.61 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537405) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is KDGONYKXTUCTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c31-17-22-15-21(3-6-27(22)40-24-7-9-36(10-8-24)28(38)18-37)29-25-16-26(34-30(25)33-19-32-29)20-1-4-23(5-2-20)35-11-13-39-14-12-35/h1-6,15-16,19,24,37H,7-14,18H2,(H,32,33,34).
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 538.61 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).