About tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118624087) has the molecular formula C29H32ClN5O4
and a molecular weight of 550.06 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate |
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| PubChem CID | 118624087 |
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| Molecular Formula | C29H32ClN5O4 |
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| Molecular Weight | 550.06 g/mol |
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| Exact Mass | 549.21 |
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| IUPAC Name | tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate |
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| SMILES | COc1ccc(Cn2nc(NC3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1 |
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| InChI | InChI=1S/C29H32ClN5O4/c1-29(2,3)39-28(36)34-16-14-21(18-34)32-26-25-24(38-23-11-7-20(30)8-12-23)13-15-31-27(25)35(33-26)17-19-5-9-22(37-4)10-6-19/h5-13,15,21H,14,16-18H2,1-4H3,(H,32,33) |
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| InChIKey | CUFLQSLABAISJS-UHFFFAOYSA-N |
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| XLogP | 6.36 |
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| TPSA | 90.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.06 |
| LogP ≤ 5 | 6.36 |
| 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 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (CID 118624087) is tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(NC3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is CUFLQSLABAISJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-29(2,3)39-28(36)34-16-14-21(18-34)32-26-25-24(38-23-11-7-20(30)8-12-23)13-15-31-27(25)35(33-26)17-19-5-9-22(37-4)10-6-19/h5-13,15,21H,14,16-18H2,1-4H3,(H,32,33).
What are the key properties of tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 550.06 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118624087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).