About 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone
1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 91170722) has the molecular formula C29H30FN7O3
and a molecular weight of 543.60 g/mol. Its IUPAC name is 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone |
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| PubChem CID | 91170722 |
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| Molecular Formula | C29H30FN7O3 |
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| Molecular Weight | 543.60 g/mol |
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| Exact Mass | 543.24 |
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| IUPAC Name | 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCN(c2ccc(-c3oc4ncnc(N5CCN(C(C)=O)CC5)c4c3-c3ccc(F)cc3)cn2)CC1 |
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| InChI | InChI=1S/C29H30FN7O3/c1-19(38)34-9-13-36(14-10-34)24-8-5-22(17-31-24)27-25(21-3-6-23(30)7-4-21)26-28(32-18-33-29(26)40-27)37-15-11-35(12-16-37)20(2)39/h3-8,17-18H,9-16H2,1-2H3 |
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| InChIKey | XFWGYVMDLAORAO-UHFFFAOYSA-N |
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| XLogP | 3.43 |
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| TPSA | 98.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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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 | 543.60 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 91170722) is 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3oc4ncnc(N5CCN(C(C)=O)CC5)c4c3-c3ccc(F)cc3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is XFWGYVMDLAORAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-19(38)34-9-13-36(14-10-34)24-8-5-22(17-31-24)27-25(21-3-6-23(30)7-4-21)26-28(32-18-33-29(26)40-27)37-15-11-35(12-16-37)20(2)39/h3-8,17-18H,9-16H2,1-2H3.
What are the key properties of 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 543.60 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(4-acetylpiperazin-1-yl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91170722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).