About tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate (PubChem CID 69159690) has the molecular formula C28H34N6O4
and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate.
Molecular Properties
| Compound Name | tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate |
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| PubChem CID | 69159690 |
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| Molecular Formula | C28H34N6O4 |
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| Molecular Weight | 518.62 g/mol |
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| Exact Mass | 518.26 |
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| IUPAC Name | tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate |
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| SMILES | CN(CC1CCN(OC(=O)OC(C)(C)C)CC1)c1cc(Nc2ccccc2C(=O)c2ccccn2)ncn1 |
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| InChI | InChI=1S/C28H34N6O4/c1-28(2,3)37-27(36)38-34-15-12-20(13-16-34)18-33(4)25-17-24(30-19-31-25)32-22-10-6-5-9-21(22)26(35)23-11-7-8-14-29-23/h5-11,14,17,19-20H,12-13,15-16,18H2,1-4H3,(H,30,31,32) |
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| InChIKey | AMBHDMXYKNLWJM-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 109.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.62 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate (CID 69159690) is tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate is CN(CC1CCN(OC(=O)OC(C)(C)C)CC1)c1cc(Nc2ccccc2C(=O)c2ccccn2)ncn1.
What is the InChIKey of tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
The InChIKey is AMBHDMXYKNLWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-28(2,3)37-27(36)38-34-15-12-20(13-16-34)18-33(4)25-17-24(30-19-31-25)32-22-10-6-5-9-21(22)26(35)23-11-7-8-14-29-23/h5-11,14,17,19-20H,12-13,15-16,18H2,1-4H3,(H,30,31,32).
What are the key properties of tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate has a molecular weight of 518.62 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate is sourced from PubChem (CID 69159690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).