About tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 156872222) has the molecular formula C25H42FN5O3
and a molecular weight of 479.64 g/mol. Its IUPAC name is tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate |
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| PubChem CID | 156872222 |
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| Molecular Formula | C25H42FN5O3 |
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| Molecular Weight | 479.64 g/mol |
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| Exact Mass | 479.33 |
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| IUPAC Name | tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate |
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| SMILES | CCN(CC1CCC(C)(C)OC1)c1ncnc(NCC2CCN(C(=O)OC(C)(C)C)CC2)c1F |
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| InChI | InChI=1S/C25H42FN5O3/c1-7-30(15-19-8-11-25(5,6)33-16-19)22-20(26)21(28-17-29-22)27-14-18-9-12-31(13-10-18)23(32)34-24(2,3)4/h17-19H,7-16H2,1-6H3,(H,27,28,29) |
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| InChIKey | QMAIDKGLHAIVQY-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 79.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 479.64 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 156872222) is tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CCN(CC1CCC(C)(C)OC1)c1ncnc(NCC2CCN(C(=O)OC(C)(C)C)CC2)c1F.
What is the InChIKey of tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is QMAIDKGLHAIVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42FN5O3/c1-7-30(15-19-8-11-25(5,6)33-16-19)22-20(26)21(28-17-29-22)27-14-18-9-12-31(13-10-18)23(32)34-24(2,3)4/h17-19H,7-16H2,1-6H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 479.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 156872222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).