About tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate (PubChem CID 68512118) has the molecular formula C30H34FN5O4
and a molecular weight of 547.63 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate |
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| PubChem CID | 68512118 |
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| Molecular Formula | C30H34FN5O4 |
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| Molecular Weight | 547.63 g/mol |
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| Exact Mass | 547.26 |
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| IUPAC Name | tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate |
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| SMILES | COc1ccc(Cn2nc(C3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1 |
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| InChI | InChI=1S/C30H34FN5O4/c1-30(2,3)40-29(37)35-15-12-20(13-16-35)27-26-25(39-24-10-7-21(32)17-23(24)31)11-14-33-28(26)36(34-27)18-19-5-8-22(38-4)9-6-19/h5-11,14,17,20H,12-13,15-16,18,32H2,1-4H3 |
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| InChIKey | XJTKQAWWSJUNMN-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 104.73 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.63 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate (CID 68512118) is tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate is COc1ccc(Cn2nc(C3CCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
The InChIKey is XJTKQAWWSJUNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-30(2,3)40-29(37)35-15-12-20(13-16-35)27-26-25(39-24-10-7-21(32)17-23(24)31)11-14-33-28(26)36(34-27)18-19-5-8-22(38-4)9-6-19/h5-11,14,17,20H,12-13,15-16,18,32H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68512118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).