About [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium
[[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175804936) has the molecular formula C19H26BrN7OS
and a molecular weight of 480.44 g/mol. Its IUPAC name is [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium.
Molecular Properties
| Compound Name | [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium |
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| PubChem CID | 175804936 |
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| Molecular Formula | C19H26BrN7OS |
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| Molecular Weight | 480.44 g/mol |
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| Exact Mass | 479.11 |
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| IUPAC Name | [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium |
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| SMILES | CC(C)(C)[S+]([O-])N[C@@H]1CCCC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2 |
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| InChI | InChI=1S/C19H26BrN7OS/c1-18(2,3)29(28)26-13-5-4-6-19(13)7-9-27(10-8-19)17-22-12(11-21)14-15(20)24-25-16(14)23-17/h13,26H,4-10H2,1-3H3,(H,22,23,24,25)/t13-,29?/m1/s1 |
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| InChIKey | YBYINMUCTLUFLW-RNHBAAACSA-N |
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| XLogP | 3.18 |
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| TPSA | 116.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 29 |
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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 | 480.44 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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Analyze [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium (CID 175804936) is [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H]1CCCC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2.
What is the InChIKey of [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is YBYINMUCTLUFLW-RNHBAAACSA-N. The full InChI is InChI=1S/C19H26BrN7OS/c1-18(2,3)29(28)26-13-5-4-6-19(13)7-9-27(10-8-19)17-22-12(11-21)14-15(20)24-25-16(14)23-17/h13,26H,4-10H2,1-3H3,(H,22,23,24,25)/t13-,29?/m1/s1.
What are the key properties of [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
[[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 480.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175804936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).