About 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 177374440) has the molecular formula C28H31FN6O2S
and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine |
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| PubChem CID | 177374440 |
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| Molecular Formula | C28H31FN6O2S |
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| Molecular Weight | 534.66 g/mol |
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| Exact Mass | 534.22 |
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| IUPAC Name | 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine |
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| SMILES | CS(=O)(=O)c1ccc(N2CC(CN3CCC(n4cc(-c5ccc(F)cc5)c5c(N)ncnc54)CC3)C2)cc1 |
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| InChI | InChI=1S/C28H31FN6O2S/c1-38(36,37)24-8-6-22(7-9-24)34-15-19(16-34)14-33-12-10-23(11-13-33)35-17-25(20-2-4-21(29)5-3-20)26-27(30)31-18-32-28(26)35/h2-9,17-19,23H,10-16H2,1H3,(H2,30,31,32) |
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| InChIKey | QIWZRZHLLPGWLB-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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| TPSA | 97.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.66 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 177374440) is 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CS(=O)(=O)c1ccc(N2CC(CN3CCC(n4cc(-c5ccc(F)cc5)c5c(N)ncnc54)CC3)C2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QIWZRZHLLPGWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2S/c1-38(36,37)24-8-6-22(7-9-24)34-15-19(16-34)14-33-12-10-23(11-13-33)35-17-25(20-2-4-21(29)5-3-20)26-27(30)31-18-32-28(26)35/h2-9,17-19,23H,10-16H2,1H3,(H2,30,31,32).
What are the key properties of 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 534.66 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177374440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).