About 6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25023785) has the molecular formula C28H33FN6O2
and a molecular weight of 504.61 g/mol. Its IUPAC name is 6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
Molecular Properties
| Compound Name | 6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile |
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| PubChem CID | 25023785 |
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| Molecular Formula | C28H33FN6O2 |
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| Molecular Weight | 504.61 g/mol |
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| Exact Mass | 504.26 |
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| IUPAC Name | 6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile |
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| SMILES | CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)c(F)c2)CC1 |
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| InChI | InChI=1S/C28H33FN6O2/c1-20(36)33-11-13-34(14-12-33)23-7-8-26(25(29)16-23)37-19-24-15-22-18-31-27(17-30)32-28(22)35(24)10-9-21-5-3-2-4-6-21/h7-8,15-16,18,21H,2-6,9-14,19H2,1H3 |
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| InChIKey | RKKQUNNKTWJTLY-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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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 | 504.61 |
| LogP ≤ 5 | 4.66 |
| 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)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25023785) is 6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)c(F)c2)CC1.
What is the InChIKey of 6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is RKKQUNNKTWJTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-20(36)33-11-13-34(14-12-33)23-7-8-26(25(29)16-23)37-19-24-15-22-18-31-27(17-30)32-28(22)35(24)10-9-21-5-3-2-4-6-21/h7-8,15-16,18,21H,2-6,9-14,19H2,1H3.
What are the key properties of 6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 504.61 g/mol, XLogP of 4.66, 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)-2-fluorophenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25023785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).