About (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone
(4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone (PubChem CID 53353180) has the molecular formula C30H33FN6O
and a molecular weight of 512.63 g/mol. Its IUPAC name is (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone.
Molecular Properties
| Compound Name | (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone |
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| PubChem CID | 53353180 |
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| Molecular Formula | C30H33FN6O |
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| Molecular Weight | 512.63 g/mol |
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| Exact Mass | 512.27 |
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| IUPAC Name | (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone |
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| SMILES | CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1 |
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| InChI | InChI=1S/C30H33FN6O/c1-3-27-25(11-8-21-9-13-28(32-4-2)33-19-21)29(35-20-34-27)22-10-12-24(26(31)18-22)30(38)37-16-14-36(15-17-37)23-6-5-7-23/h9-10,12-13,18-20,23H,3-7,14-17H2,1-2H3,(H,32,33) |
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| InChIKey | RBJIANHCYMYEBX-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 74.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.63 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone?
The IUPAC name of (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone (CID 53353180) is (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone.
What is the SMILES notation for (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone?
The canonical SMILES for (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone is CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1.
What is the InChIKey of (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone?
The InChIKey is RBJIANHCYMYEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O/c1-3-27-25(11-8-21-9-13-28(32-4-2)33-19-21)29(35-20-34-27)22-10-12-24(26(31)18-22)30(38)37-16-14-36(15-17-37)23-6-5-7-23/h9-10,12-13,18-20,23H,3-7,14-17H2,1-2H3,(H,32,33).
What are the key properties of (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone?
(4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone has a molecular weight of 512.63 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutylpiperazin-1-yl)-[4-[6-ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]methanone is sourced from PubChem (CID 53353180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).