About tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate (PubChem CID 59070940) has the molecular formula C31H35FN6O2
and a molecular weight of 542.66 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate |
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| PubChem CID | 59070940 |
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| Molecular Formula | C31H35FN6O2 |
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| Molecular Weight | 542.66 g/mol |
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| Exact Mass | 542.28 |
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| IUPAC Name | tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate |
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| SMILES | C[C@H](Nc1nccc(-n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1 |
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| InChI | InChI=1S/C31H35FN6O2/c1-21(22-8-6-5-7-9-22)34-29-33-17-14-27(36-29)38-20-26(35-28(38)24-10-12-25(32)13-11-24)23-15-18-37(19-16-23)30(39)40-31(2,3)4/h5-14,17,20-21,23H,15-16,18-19H2,1-4H3,(H,33,34,36)/t21-/m0/s1 |
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| InChIKey | WWWXJTOZZYXMNQ-NRFANRHFSA-N |
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| XLogP | 6.76 |
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| TPSA | 85.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.66 |
| LogP ≤ 5 | 6.76 |
| 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-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate (CID 59070940) is tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate is C[C@H](Nc1nccc(-n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate?
The InChIKey is WWWXJTOZZYXMNQ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H35FN6O2/c1-21(22-8-6-5-7-9-22)34-29-33-17-14-27(36-29)38-20-26(35-28(38)24-10-12-25(32)13-11-24)23-15-18-37(19-16-23)30(39)40-31(2,3)4/h5-14,17,20-21,23H,15-16,18-19H2,1-4H3,(H,33,34,36)/t21-/m0/s1.
What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate has a molecular weight of 542.66 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59070940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).