About 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 177374443) has the molecular formula C31H35FN6O2S
and a molecular weight of 574.73 g/mol. Its IUPAC name is 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine |
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| PubChem CID | 177374443 |
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| Molecular Formula | C31H35FN6O2S |
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| Molecular Weight | 574.73 g/mol |
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| Exact Mass | 574.25 |
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| IUPAC Name | 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine |
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| SMILES | Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCC4)cc3)C2)CC1 |
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| InChI | InChI=1S/C31H35FN6O2S/c32-23-6-4-22(5-7-23)28-19-38(31-29(28)30(33)34-20-35-31)25-12-14-36(15-13-25)16-21-17-37(18-21)24-8-10-27(11-9-24)41(39,40)26-2-1-3-26/h4-11,19-21,25-26H,1-3,12-18H2,(H2,33,34,35) |
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| InChIKey | VGZVOSFYAKUYAO-UHFFFAOYSA-N |
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| XLogP | 4.92 |
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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 | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.73 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 177374443) is 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCC4)cc3)C2)CC1.
What is the InChIKey of 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VGZVOSFYAKUYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O2S/c32-23-6-4-22(5-7-23)28-19-38(31-29(28)30(33)34-20-35-31)25-12-14-36(15-13-25)16-21-17-37(18-21)24-8-10-27(11-9-24)41(39,40)26-2-1-3-26/h4-11,19-21,25-26H,1-3,12-18H2,(H2,33,34,35).
What are the key properties of 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 574.73 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177374443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).