About tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912769) has the molecular formula C37H38N6O4
and a molecular weight of 630.75 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 140912769 |
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| Molecular Formula | C37H38N6O4 |
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| Molecular Weight | 630.75 g/mol |
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| Exact Mass | 630.30 |
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| IUPAC Name | tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| SMILES | Cc1ccc2c(NC(=O)c3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 |
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| InChI | InChI=1S/C37H38N6O4/c1-24-17-18-27-28(14-8-16-30(27)41-33(44)25-11-6-5-7-12-25)32(24)46-34-29(15-9-20-38-34)31-19-21-39-35(42-31)40-26-13-10-22-43(23-26)36(45)47-37(2,3)4/h5-9,11-12,14-21,26H,10,13,22-23H2,1-4H3,(H,41,44)(H,39,40,42)/t26-/m0/s1 |
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| InChIKey | KZTDMLVDXQUBHY-SANMLTNESA-N |
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| XLogP | 7.86 |
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| TPSA | 118.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 630.75 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912769) is tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)c3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is KZTDMLVDXQUBHY-SANMLTNESA-N. The full InChI is InChI=1S/C37H38N6O4/c1-24-17-18-27-28(14-8-16-30(27)41-33(44)25-11-6-5-7-12-25)32(24)46-34-29(15-9-20-38-34)31-19-21-39-35(42-31)40-26-13-10-22-43(23-26)36(45)47-37(2,3)4/h5-9,11-12,14-21,26H,10,13,22-23H2,1-4H3,(H,41,44)(H,39,40,42)/t26-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 630.75 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[2-(5-benzamido-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).