About tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane
tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane (PubChem CID 142404556) has the molecular formula C27H40F2N6O3
and a molecular weight of 534.65 g/mol. Its IUPAC name is tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane.
Molecular Properties
| Compound Name | tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane |
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| PubChem CID | 142404556 |
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| Molecular Formula | C27H40F2N6O3 |
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| Molecular Weight | 534.65 g/mol |
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| Exact Mass | 534.31 |
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| IUPAC Name | tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane |
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| SMILES | CC.CC(C)(C)OC(=O)N(c1cc(N2CCOCC2)nc(-n2ccc(C3CC3)n2)n1)C1CCC(F)(F)CC1 |
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| InChI | InChI=1S/C25H34F2N6O3.C2H6/c1-24(2,3)36-23(34)33(18-6-9-25(26,27)10-7-18)21-16-20(31-12-14-35-15-13-31)28-22(29-21)32-11-8-19(30-32)17-4-5-17;1-2/h8,11,16-18H,4-7,9-10,12-15H2,1-3H3;1-2H3 |
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| InChIKey | HINMAGZIKUNVLG-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 85.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 534.65 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane?
The IUPAC name of tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane (CID 142404556) is tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane is CC.CC(C)(C)OC(=O)N(c1cc(N2CCOCC2)nc(-n2ccc(C3CC3)n2)n1)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane?
The InChIKey is HINMAGZIKUNVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N6O3.C2H6/c1-24(2,3)36-23(34)33(18-6-9-25(26,27)10-7-18)21-16-20(31-12-14-35-15-13-31)28-22(29-21)32-11-8-19(30-32)17-4-5-17;1-2/h8,11,16-18H,4-7,9-10,12-15H2,1-3H3;1-2H3.
What are the key properties of tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane?
tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane has a molecular weight of 534.65 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane is sourced from PubChem (CID 142404556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).