About 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone
1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 162658808) has the molecular formula C28H32FN9O2
and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone.
Molecular Properties
| Compound Name | 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone |
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| PubChem CID | 162658808 |
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| Molecular Formula | C28H32FN9O2 |
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| Molecular Weight | 545.62 g/mol |
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| Exact Mass | 545.27 |
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| IUPAC Name | 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone |
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| SMILES | CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@@H]5CCN(C(=O)CO)C5)c4n3)cc2)CC1 |
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| InChI | InChI=1S/C28H32FN9O2/c1-35-12-14-36(15-13-35)22-8-6-20(7-9-22)31-27-30-16-24-26(34-27)38(23-10-11-37(17-23)25(40)18-39)28(33-24)32-21-4-2-19(29)3-5-21/h2-9,16,23,39H,10-15,17-18H2,1H3,(H,32,33)(H,30,31,34)/t23-/m1/s1 |
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| InChIKey | SLLMSGGTMLQTRK-HSZRJFAPSA-N |
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| XLogP | 2.97 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.62 |
| LogP ≤ 5 | 2.97 |
| 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-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone (CID 162658808) is 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone is CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@@H]5CCN(C(=O)CO)C5)c4n3)cc2)CC1.
What is the InChIKey of 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is SLLMSGGTMLQTRK-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-35-12-14-36(15-13-35)22-8-6-20(7-9-22)31-27-30-16-24-26(34-27)38(23-10-11-37(17-23)25(40)18-39)28(33-24)32-21-4-2-19(29)3-5-21/h2-9,16,23,39H,10-15,17-18H2,1H3,(H,32,33)(H,30,31,34)/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone?
1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 545.62 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 162658808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).