About benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 162532850) has the molecular formula C32H34N8O2
and a molecular weight of 562.68 g/mol. Its IUPAC name is benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 162532850 |
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| Molecular Formula | C32H34N8O2 |
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| Molecular Weight | 562.68 g/mol |
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| Exact Mass | 562.28 |
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| IUPAC Name | benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| SMILES | Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(NCC2(C#N)CC2)cc1 |
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| InChI | InChI=1S/C32H34N8O2/c1-23-17-34-30(38-29(23)25-7-9-26(10-8-25)35-22-32(21-33)13-14-32)37-27-18-36-40(19-27)28-11-15-39(16-12-28)31(41)42-20-24-5-3-2-4-6-24/h2-10,17-19,28,35H,11-16,20,22H2,1H3,(H,34,37,38) |
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| InChIKey | XWOTYORDEPGJSQ-UHFFFAOYSA-N |
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| XLogP | 6.08 |
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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 | 562.68 |
| LogP ≤ 5 | 6.08 |
| 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-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 162532850) is benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(NCC2(C#N)CC2)cc1.
What is the InChIKey of benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XWOTYORDEPGJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O2/c1-23-17-34-30(38-29(23)25-7-9-26(10-8-25)35-22-32(21-33)13-14-32)37-27-18-36-40(19-27)28-11-15-39(16-12-28)31(41)42-20-24-5-3-2-4-6-24/h2-10,17-19,28,35H,11-16,20,22H2,1H3,(H,34,37,38).
What are the key properties of benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 562.68 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162532850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).