About tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate
tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 122648748) has the molecular formula C31H37FN6O3
and a molecular weight of 560.67 g/mol. Its IUPAC name is tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate |
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| PubChem CID | 122648748 |
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| Molecular Formula | C31H37FN6O3 |
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| Molecular Weight | 560.67 g/mol |
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| Exact Mass | 560.29 |
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| IUPAC Name | tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate |
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| SMILES | COc1ccccc1-c1cc(F)cc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12 |
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| InChI | InChI=1S/C31H37FN6O3/c1-19(2)38-27(17-25(36-38)20-11-13-37(14-12-20)30(39)41-31(3,4)5)34-29-33-18-21-15-22(32)16-24(28(21)35-29)23-9-7-8-10-26(23)40-6/h7-10,15-20H,11-14H2,1-6H3,(H,33,34,35) |
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| InChIKey | OWSHVSMWRKMIKR-UHFFFAOYSA-N |
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| XLogP | 7.08 |
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| TPSA | 94.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 560.67 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate (CID 122648748) is tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate is COc1ccccc1-c1cc(F)cc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12.
What is the InChIKey of tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is OWSHVSMWRKMIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-19(2)38-27(17-25(36-38)20-11-13-37(14-12-20)30(39)41-31(3,4)5)34-29-33-18-21-15-22(32)16-24(28(21)35-29)23-9-7-8-10-26(23)40-6/h7-10,15-20H,11-14H2,1-6H3,(H,33,34,35).
What are the key properties of tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 560.67 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122648748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).