About tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118115760) has the molecular formula C26H40N10O4
and a molecular weight of 556.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 118115760 |
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| Molecular Formula | C26H40N10O4 |
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| Molecular Weight | 556.67 g/mol |
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| Exact Mass | 556.32 |
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| IUPAC Name | tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| SMILES | CN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)C1 |
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| InChI | InChI=1S/C26H40N10O4/c1-26(2,3)40-25(39)34-11-8-19(9-12-34)36-16-18(13-29-36)30-23-21(22(27)37)28-14-20(32-23)35-10-6-7-17(15-35)31-24(38)33(4)5/h13-14,16-17,19H,6-12,15H2,1-5H3,(H2,27,37)(H,30,32)(H,31,38) |
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| InChIKey | OHKHARJWBBQMQI-UHFFFAOYSA-N |
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| XLogP | 2.33 |
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| TPSA | 163.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.67 |
| LogP ≤ 5 | 2.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 118115760) is tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)C1.
What is the InChIKey of tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OHKHARJWBBQMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N10O4/c1-26(2,3)40-25(39)34-11-8-19(9-12-34)36-16-18(13-29-36)30-23-21(22(27)37)28-14-20(32-23)35-10-6-7-17(15-35)31-24(38)33(4)5/h13-14,16-17,19H,6-12,15H2,1-5H3,(H2,27,37)(H,30,32)(H,31,38).
What are the key properties of tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-carbamoyl-6-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118115760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).