About (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
(3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 163472748) has the molecular formula C23H28ClN7OS
and a molecular weight of 486.05 g/mol. Its IUPAC name is (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
Molecular Properties
| Compound Name | (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
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| PubChem CID | 163472748 |
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| Molecular Formula | C23H28ClN7OS |
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| Molecular Weight | 486.05 g/mol |
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| Exact Mass | 485.18 |
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| IUPAC Name | (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
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| SMILES | C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(Nc5cnn(C)c5)c4Cl)cn3)CC2)[C@@H]1N |
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| InChI | InChI=1S/C23H28ClN7OS/c1-15-22(25)23(14-32-15)6-8-31(9-7-23)19-11-27-20(12-26-19)33-18-5-3-4-17(21(18)24)29-16-10-28-30(2)13-16/h3-5,10-13,15,22,29H,6-9,14,25H2,1-2H3/t15-,22+/m0/s1 |
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| InChIKey | BXXFSQYZKCJYJW-OYHNWAKOSA-N |
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| XLogP | 4.09 |
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| TPSA | 94.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.05 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 163472748) is (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(Nc5cnn(C)c5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is BXXFSQYZKCJYJW-OYHNWAKOSA-N. The full InChI is InChI=1S/C23H28ClN7OS/c1-15-22(25)23(14-32-15)6-8-31(9-7-23)19-11-27-20(12-26-19)33-18-5-3-4-17(21(18)24)29-16-10-28-30(2)13-16/h3-5,10-13,15,22,29H,6-9,14,25H2,1-2H3/t15-,22+/m0/s1.
What are the key properties of (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 486.05 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-[2-chloro-3-[(1-methylpyrazol-4-yl)amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 163472748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).