About N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine
N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine (PubChem CID 121357885) has the molecular formula C25H28N8O2S
and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine.
Molecular Properties
| Compound Name | N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine |
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| PubChem CID | 121357885 |
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| Molecular Formula | C25H28N8O2S |
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| Molecular Weight | 504.62 g/mol |
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| Exact Mass | 504.21 |
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| IUPAC Name | N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine |
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| SMILES | Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5CCC4N5S(C)(=O)=O)n3)c2)cn1 |
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| InChI | InChI=1S/C25H28N8O2S/c1-31-14-18(11-27-31)16-5-4-6-17(9-16)24-26-13-21(19-12-28-32(2)15-19)25(30-24)29-22-10-20-7-8-23(22)33(20)36(3,34)35/h4-6,9,11-15,20,22-23H,7-8,10H2,1-3H3,(H,26,29,30) |
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| InChIKey | QMQUBLYFSIGGEW-UHFFFAOYSA-N |
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| XLogP | 2.92 |
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| TPSA | 110.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.62 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine (CID 121357885) is N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5CCC4N5S(C)(=O)=O)n3)c2)cn1.
What is the InChIKey of N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine?
The InChIKey is QMQUBLYFSIGGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S/c1-31-14-18(11-27-31)16-5-4-6-17(9-16)24-26-13-21(19-12-28-32(2)15-19)25(30-24)29-22-10-20-7-8-23(22)33(20)36(3,34)35/h4-6,9,11-15,20,22-23H,7-8,10H2,1-3H3,(H,26,29,30).
What are the key properties of N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine?
N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine has a molecular weight of 504.62 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-methylsulfonyl-7-azabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 121357885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).