About tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate
tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate (PubChem CID 67501198) has the molecular formula C35H37N7O2
and a molecular weight of 587.73 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate |
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| PubChem CID | 67501198 |
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| Molecular Formula | C35H37N7O2 |
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| Molecular Weight | 587.73 g/mol |
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| Exact Mass | 587.30 |
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| IUPAC Name | tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate |
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| SMILES | CC(C)c1nn(-c2ccc(C#N)c(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12 |
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| InChI | InChI=1S/C35H37N7O2/c1-22(2)32-31-28(25-18-23-8-6-7-9-29(23)38-21-25)12-15-37-33(31)42(40-32)27-11-10-24(20-36)30(19-27)39-26-13-16-41(17-14-26)34(43)44-35(3,4)5/h6-12,15,18-19,21-22,26,39H,13-14,16-17H2,1-5H3 |
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| InChIKey | CYIXGLLMWWBMCA-UHFFFAOYSA-N |
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| XLogP | 7.44 |
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| TPSA | 108.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.73 |
| LogP ≤ 5 | 7.44 |
| 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-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate (CID 67501198) is tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate is CC(C)c1nn(-c2ccc(C#N)c(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate?
The InChIKey is CYIXGLLMWWBMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O2/c1-22(2)32-31-28(25-18-23-8-6-7-9-29(23)38-21-25)12-15-37-33(31)42(40-32)27-11-10-24(20-36)30(19-27)39-26-13-16-41(17-14-26)34(43)44-35(3,4)5/h6-12,15,18-19,21-22,26,39H,13-14,16-17H2,1-5H3.
What are the key properties of tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate has a molecular weight of 587.73 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-5-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 67501198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).