About tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate (PubChem CID 118249221) has the molecular formula C21H28ClFN6O2S
and a molecular weight of 483.01 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate |
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| PubChem CID | 118249221 |
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| Molecular Formula | C21H28ClFN6O2S |
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| Molecular Weight | 483.01 g/mol |
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| Exact Mass | 482.17 |
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| IUPAC Name | tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCC1(F)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1 |
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| InChI | InChI=1S/C21H28ClFN6O2S/c1-20(2,3)31-19(30)27-12-21(23)7-9-29(10-8-21)15-11-26-18(17(25)28-15)32-14-6-4-5-13(24)16(14)22/h4-6,11H,7-10,12,24H2,1-3H3,(H2,25,28)(H,27,30) |
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| InChIKey | SSVUQLMPPMQAPX-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 119.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.01 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate (CID 118249221) is tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(F)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.
What is the InChIKey of tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The InChIKey is SSVUQLMPPMQAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN6O2S/c1-20(2,3)31-19(30)27-12-21(23)7-9-29(10-8-21)15-11-26-18(17(25)28-15)32-14-6-4-5-13(24)16(14)22/h4-6,11H,7-10,12,24H2,1-3H3,(H2,25,28)(H,27,30).
What are the key properties of tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate has a molecular weight of 483.01 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 118249221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).