About N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118238209) has the molecular formula C22H31ClN6OS2
and a molecular weight of 495.12 g/mol. Its IUPAC name is N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 118238209 |
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| Molecular Formula | C22H31ClN6OS2 |
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| Molecular Weight | 495.12 g/mol |
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| Exact Mass | 494.17 |
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| IUPAC Name | N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide |
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| SMILES | CC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3cccnc3Cl)c(N)n1)CC2 |
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| InChI | InChI=1S/C22H31ClN6OS2/c1-21(2,3)32(30)28-16-7-4-8-22(16)9-12-29(13-10-22)17-14-26-20(19(24)27-17)31-15-6-5-11-25-18(15)23/h5-6,11,14,16,28H,4,7-10,12-13H2,1-3H3,(H2,24,27)/t16-,32?/m1/s1 |
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| InChIKey | LDWXVWOIUHVGTL-FCBBPLNGSA-N |
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| XLogP | 4.45 |
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| TPSA | 97.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 495.12 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 118238209) is N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3cccnc3Cl)c(N)n1)CC2.
What is the InChIKey of N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is LDWXVWOIUHVGTL-FCBBPLNGSA-N. The full InChI is InChI=1S/C22H31ClN6OS2/c1-21(2,3)32(30)28-16-7-4-8-22(16)9-12-29(13-10-22)17-14-26-20(19(24)27-17)31-15-6-5-11-25-18(15)23/h5-6,11,14,16,28H,4,7-10,12-13H2,1-3H3,(H2,24,27)/t16-,32?/m1/s1.
What are the key properties of N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 495.12 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118238209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).