About 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25023790) has the molecular formula C29H36N6O2
and a molecular weight of 500.65 g/mol. Its IUPAC name is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
Molecular Properties
| Compound Name | 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile |
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| PubChem CID | 25023790 |
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| Molecular Formula | C29H36N6O2 |
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| Molecular Weight | 500.65 g/mol |
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| Exact Mass | 500.29 |
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| IUPAC Name | 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile |
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| SMILES | CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCCC3)cc2)CC1 |
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| InChI | InChI=1S/C29H36N6O2/c1-22(36)33-14-16-34(17-15-33)25-8-10-27(11-9-25)37-21-26-18-24-20-31-28(19-30)32-29(24)35(26)13-12-23-6-4-2-3-5-7-23/h8-11,18,20,23H,2-7,12-17,21H2,1H3 |
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| InChIKey | RJGFZGFSANVVJI-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 87.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 500.65 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25023790) is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCCC3)cc2)CC1.
What is the InChIKey of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is RJGFZGFSANVVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-22(36)33-14-16-34(17-15-33)25-8-10-27(11-9-25)37-21-26-18-24-20-31-28(19-30)32-29(24)35(26)13-12-23-6-4-2-3-5-7-23/h8-11,18,20,23H,2-7,12-17,21H2,1H3.
What are the key properties of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 500.65 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25023790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).