About benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 162532857) has the molecular formula C31H31ClN8O2
and a molecular weight of 583.10 g/mol. Its IUPAC name is benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 162532857 |
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| Molecular Formula | C31H31ClN8O2 |
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| Molecular Weight | 583.10 g/mol |
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| Exact Mass | 582.23 |
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| IUPAC Name | benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| SMILES | N#CC1(CNc2ccc(-c3nc(Nc4cnn(C5CCN(C(=O)OCc6ccccc6)CC5)c4)ncc3Cl)cc2)CC1 |
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| InChI | InChI=1S/C31H31ClN8O2/c32-27-17-34-29(38-28(27)23-6-8-24(9-7-23)35-21-31(20-33)12-13-31)37-25-16-36-40(18-25)26-10-14-39(15-11-26)30(41)42-19-22-4-2-1-3-5-22/h1-9,16-18,26,35H,10-15,19,21H2,(H,34,37,38) |
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| InChIKey | RSDFQNIAFZFPEH-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 120.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.10 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 162532857) is benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is N#CC1(CNc2ccc(-c3nc(Nc4cnn(C5CCN(C(=O)OCc6ccccc6)CC5)c4)ncc3Cl)cc2)CC1.
What is the InChIKey of benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is RSDFQNIAFZFPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN8O2/c32-27-17-34-29(38-28(27)23-6-8-24(9-7-23)35-21-31(20-33)12-13-31)37-25-16-36-40(18-25)26-10-14-39(15-11-26)30(41)42-19-22-4-2-1-3-5-22/h1-9,16-18,26,35H,10-15,19,21H2,(H,34,37,38).
What are the key properties of benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 583.10 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162532857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).