About tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135326682) has the molecular formula C34H41FN6O6S
and a molecular weight of 680.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 135326682 |
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| Molecular Formula | C34H41FN6O6S |
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| Molecular Weight | 680.80 g/mol |
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| Exact Mass | 680.28 |
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| IUPAC Name | tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| SMILES | COCCCS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12 |
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| InChI | InChI=1S/C34H41FN6O6S/c1-22-11-12-24-25(13-14-27(35)29(24)40-48(43,44)20-8-19-45-5)30(22)46-31-26(10-6-16-36-31)28-15-17-37-32(39-28)38-23-9-7-18-41(21-23)33(42)47-34(2,3)4/h6,10-17,23,40H,7-9,18-21H2,1-5H3,(H,37,38,39)/t23-/m0/s1 |
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| InChIKey | SRVLGYMAPMUWHW-QHCPKHFHSA-N |
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| XLogP | 6.52 |
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| TPSA | 144.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.80 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135326682) is tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-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-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COCCCS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is SRVLGYMAPMUWHW-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H41FN6O6S/c1-22-11-12-24-25(13-14-27(35)29(24)40-48(43,44)20-8-19-45-5)30(22)46-31-26(10-6-16-36-31)28-15-17-37-32(39-28)38-23-9-7-18-41(21-23)33(42)47-34(2,3)4/h6,10-17,23,40H,7-9,18-21H2,1-5H3,(H,37,38,39)/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 680.80 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-(3-methoxypropylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135326682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).