About N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118238386) has the molecular formula C23H33ClN6OS2
and a molecular weight of 509.15 g/mol. Its IUPAC name is N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 118238386 |
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| Molecular Formula | C23H33ClN6OS2 |
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| Molecular Weight | 509.15 g/mol |
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| Exact Mass | 508.18 |
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| IUPAC Name | N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-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(Sc3cccc(N)c3Cl)c(N)n1)CC2 |
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| InChI | InChI=1S/C23H33ClN6OS2/c1-22(2,3)33(31)29-17-8-5-9-23(17)10-12-30(13-11-23)18-14-27-21(20(26)28-18)32-16-7-4-6-15(25)19(16)24/h4,6-7,14,17,29H,5,8-13,25H2,1-3H3,(H2,26,28)/t17-,33?/m1/s1 |
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| InChIKey | GETRDEJUNQZTBJ-VAEGFVRCSA-N |
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| XLogP | 4.64 |
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| TPSA | 110.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.15 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Analyze N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-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-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 118238386) is N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-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-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(N)c3Cl)c(N)n1)CC2.
What is the InChIKey of N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is GETRDEJUNQZTBJ-VAEGFVRCSA-N. The full InChI is InChI=1S/C23H33ClN6OS2/c1-22(2,3)33(31)29-17-8-5-9-23(17)10-12-30(13-11-23)18-14-27-21(20(26)28-18)32-16-7-4-6-15(25)19(16)24/h4,6-7,14,17,29H,5,8-13,25H2,1-3H3,(H2,26,28)/t17-,33?/m1/s1.
What are the key properties of N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 509.15 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118238386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).