About 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 155131383) has the molecular formula C19H23N9O2S2
and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine |
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| PubChem CID | 155131383 |
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| Molecular Formula | C19H23N9O2S2 |
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| Molecular Weight | 473.59 g/mol |
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| Exact Mass | 473.14 |
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| IUPAC Name | 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine |
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| SMILES | CCS(=O)(=O)N1CC(CN)(n2cc(-c3nc(Nc4cnn(C)c4)nc4ccsc34)cn2)C1 |
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| InChI | InChI=1S/C19H23N9O2S2/c1-3-32(29,30)27-11-19(10-20,12-27)28-8-13(6-22-28)16-17-15(4-5-31-17)24-18(25-16)23-14-7-21-26(2)9-14/h4-9H,3,10-12,20H2,1-2H3,(H,23,24,25) |
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| InChIKey | ROZJSUWNFUGPOS-UHFFFAOYSA-N |
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| XLogP | 1.35 |
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| TPSA | 136.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.59 |
| LogP ≤ 5 | 1.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (CID 155131383) is 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is CCS(=O)(=O)N1CC(CN)(n2cc(-c3nc(Nc4cnn(C)c4)nc4ccsc34)cn2)C1.
What is the InChIKey of 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is ROZJSUWNFUGPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O2S2/c1-3-32(29,30)27-11-19(10-20,12-27)28-8-13(6-22-28)16-17-15(4-5-31-17)24-18(25-16)23-14-7-21-26(2)9-14/h4-9H,3,10-12,20H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 473.59 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(aminomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 155131383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).