About 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone
1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 162676941) has the molecular formula C29H34FN9O2
and a molecular weight of 559.65 g/mol. Its IUPAC name is 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone.
Molecular Properties
| Compound Name | 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone |
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| PubChem CID | 162676941 |
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| Molecular Formula | C29H34FN9O2 |
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| Molecular Weight | 559.65 g/mol |
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| Exact Mass | 559.28 |
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| IUPAC Name | 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone |
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| SMILES | CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@H]5CCCN(C(=O)CO)C5)c4n3)cc2)CC1 |
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| InChI | InChI=1S/C29H34FN9O2/c1-36-13-15-37(16-14-36)23-10-8-21(9-11-23)32-28-31-17-25-27(35-28)39(24-3-2-12-38(18-24)26(41)19-40)29(34-25)33-22-6-4-20(30)5-7-22/h4-11,17,24,40H,2-3,12-16,18-19H2,1H3,(H,33,34)(H,31,32,35)/t24-/m0/s1 |
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| InChIKey | DXIPMXOUYVDUFL-DEOSSOPVSA-N |
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| XLogP | 3.36 |
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| TPSA | 114.68 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 559.65 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone (CID 162676941) is 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone is CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@H]5CCCN(C(=O)CO)C5)c4n3)cc2)CC1.
What is the InChIKey of 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is DXIPMXOUYVDUFL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34FN9O2/c1-36-13-15-37(16-14-36)23-10-8-21(9-11-23)32-28-31-17-25-27(35-28)39(24-3-2-12-38(18-24)26(41)19-40)29(34-25)33-22-6-4-20(30)5-7-22/h4-11,17,24,40H,2-3,12-16,18-19H2,1H3,(H,33,34)(H,31,32,35)/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 559.65 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 162676941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).