About [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone
[(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone (PubChem CID 145178379) has the molecular formula C26H42FN5O
and a molecular weight of 459.65 g/mol. Its IUPAC name is [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone.
Molecular Properties
| Compound Name | [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone |
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| PubChem CID | 145178379 |
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| Molecular Formula | C26H42FN5O |
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| Molecular Weight | 459.65 g/mol |
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| Exact Mass | 459.34 |
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| IUPAC Name | [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone |
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| SMILES | CCC1=CC(C(=O)N2CCCCC[C@H]2C)=N/C(=C/C(N)C2CCC(N3CCCC3)CC2F)N1 |
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| InChI | InChI=1S/C26H42FN5O/c1-3-19-15-24(26(33)32-14-6-4-5-9-18(32)2)30-25(29-19)17-23(28)21-11-10-20(16-22(21)27)31-12-7-8-13-31/h15,17-18,20-23,29H,3-14,16,28H2,1-2H3/b25-17+/t18-,20?,21?,22?,23?/m1/s1 |
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| InChIKey | QUZJKUIVCFYOJV-RRTKXFTHSA-N |
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| XLogP | 3.89 |
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| TPSA | 73.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 459.65 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The IUPAC name of [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone (CID 145178379) is [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone.
What is the SMILES notation for [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The canonical SMILES for [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone is CCC1=CC(C(=O)N2CCCCC[C@H]2C)=N/C(=C/C(N)C2CCC(N3CCCC3)CC2F)N1.
What is the InChIKey of [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The InChIKey is QUZJKUIVCFYOJV-RRTKXFTHSA-N. The full InChI is InChI=1S/C26H42FN5O/c1-3-19-15-24(26(33)32-14-6-4-5-9-18(32)2)30-25(29-19)17-23(28)21-11-10-20(16-22(21)27)31-12-7-8-13-31/h15,17-18,20-23,29H,3-14,16,28H2,1-2H3/b25-17+/t18-,20?,21?,22?,23?/m1/s1.
What are the key properties of [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
[(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone has a molecular weight of 459.65 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[2-amino-2-(2-fluoro-4-pyrrolidin-1-ylcyclohexyl)ethylidene]-6-ethyl-1H-pyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone is sourced from PubChem (CID 145178379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).