About tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86712730) has the molecular formula C29H38N6O4
and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 86712730 |
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| Molecular Formula | C29H38N6O4 |
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| Molecular Weight | 534.66 g/mol |
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| Exact Mass | 534.30 |
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| IUPAC Name | tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| SMILES | COC(=O)Cc1ccccc1CCc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C |
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| InChI | InChI=1S/C29H38N6O4/c1-20-17-30-27(33-25(20)11-10-21-8-6-7-9-22(21)16-26(36)38-5)32-23-18-31-35(19-23)24-12-14-34(15-13-24)28(37)39-29(2,3)4/h6-9,17-19,24H,10-16H2,1-5H3,(H,30,32,33) |
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| InChIKey | HQCKSWTYWAMQQF-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 111.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.66 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 86712730) is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)Cc1ccccc1CCc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HQCKSWTYWAMQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-20-17-30-27(33-25(20)11-10-21-8-6-7-9-22(21)16-26(36)38-5)32-23-18-31-35(19-23)24-12-14-34(15-13-24)28(37)39-29(2,3)4/h6-9,17-19,24H,10-16H2,1-5H3,(H,30,32,33).
What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86712730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).