About tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 86712342) has the molecular formula C31H33F3N6O3
and a molecular weight of 594.64 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate |
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| PubChem CID | 86712342 |
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| Molecular Formula | C31H33F3N6O3 |
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| Molecular Weight | 594.64 g/mol |
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| Exact Mass | 594.26 |
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| IUPAC Name | tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate |
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| SMILES | CC(C(N)=O)c1ccccc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2)ncc1C(F)(F)F |
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| InChI | InChI=1S/C31H33F3N6O3/c1-19(27(35)41)23-8-6-5-7-20(23)9-11-26-24(31(32,33)34)18-37-28(39-26)38-22-10-12-25(36-17-22)21-13-15-40(16-14-21)29(42)43-30(2,3)4/h5-8,10,12,17-19,21H,13-16H2,1-4H3,(H2,35,41)(H,37,38,39) |
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| InChIKey | AMUBTHRXSOTSHO-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 123.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.64 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate (CID 86712342) is tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate is CC(C(N)=O)c1ccccc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is AMUBTHRXSOTSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-19(27(35)41)23-8-6-5-7-20(23)9-11-26-24(31(32,33)34)18-37-28(39-26)38-22-10-12-25(36-17-22)21-13-15-40(16-14-21)29(42)43-30(2,3)4/h5-8,10,12,17-19,21H,13-16H2,1-4H3,(H2,35,41)(H,37,38,39).
What are the key properties of tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 594.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 86712342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).