About 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 155688453) has the molecular formula C22H25ClN8O2S
and a molecular weight of 501.02 g/mol. Its IUPAC name is 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile |
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| PubChem CID | 155688453 |
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| Molecular Formula | C22H25ClN8O2S |
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| Molecular Weight | 501.02 g/mol |
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| Exact Mass | 500.15 |
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| IUPAC Name | 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile |
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| SMILES | CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1 |
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| InChI | InChI=1S/C22H25ClN8O2S/c1-25-11-15-3-4-20(19(23)9-15)31-14-17(13-27-31)21-16(10-24)12-26-22(29-21)28-18-5-7-30(8-6-18)34(2,32)33/h3-4,9,12-14,18,25H,5-8,11H2,1-2H3,(H,26,28,29) |
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| InChIKey | QTEXRPQBMDQPDE-UHFFFAOYSA-N |
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| XLogP | 2.41 |
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| TPSA | 128.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.02 |
| LogP ≤ 5 | 2.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (CID 155688453) is 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1.
What is the InChIKey of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is QTEXRPQBMDQPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O2S/c1-25-11-15-3-4-20(19(23)9-15)31-14-17(13-27-31)21-16(10-24)12-26-22(29-21)28-18-5-7-30(8-6-18)34(2,32)33/h3-4,9,12-14,18,25H,5-8,11H2,1-2H3,(H,26,28,29).
What are the key properties of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 501.02 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155688453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).