About [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone
[4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone (PubChem CID 92638149) has the molecular formula C25H31FN4O
and a molecular weight of 422.55 g/mol. Its IUPAC name is [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone.
Molecular Properties
| Compound Name | [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone |
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| PubChem CID | 92638149 |
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| Molecular Formula | C25H31FN4O |
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| Molecular Weight | 422.55 g/mol |
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| Exact Mass | 422.25 |
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| IUPAC Name | [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone |
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| SMILES | Cc1nc(CC2CCN(C(=O)[C@H]3CC34CCC4)CC2)cc(NCc2ccccc2F)n1 |
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| InChI | InChI=1S/C25H31FN4O/c1-17-28-20(14-23(29-17)27-16-19-5-2-3-6-22(19)26)13-18-7-11-30(12-8-18)24(31)21-15-25(21)9-4-10-25/h2-3,5-6,14,18,21H,4,7-13,15-16H2,1H3,(H,27,28,29)/t21-/m1/s1 |
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| InChIKey | SUJKQLNVUWDRCY-OAQYLSRUSA-N |
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| XLogP | 4.51 |
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| TPSA | 58.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 422.55 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone?
The IUPAC name of [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone (CID 92638149) is [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone.
What is the SMILES notation for [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone?
The canonical SMILES for [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone is Cc1nc(CC2CCN(C(=O)[C@H]3CC34CCC4)CC2)cc(NCc2ccccc2F)n1.
What is the InChIKey of [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone?
The InChIKey is SUJKQLNVUWDRCY-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-17-28-20(14-23(29-17)27-16-19-5-2-3-6-22(19)26)13-18-7-11-30(12-8-18)24(31)21-15-25(21)9-4-10-25/h2-3,5-6,14,18,21H,4,7-13,15-16H2,1H3,(H,27,28,29)/t21-/m1/s1.
What are the key properties of [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone?
[4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone has a molecular weight of 422.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-[(2S)-spiro[2.3]hexan-2-yl]methanone is sourced from PubChem (CID 92638149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).