About 7-[1-[[1-(4-cyclopentylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
7-[1-[[1-(4-cyclopentylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 177374444) has the molecular formula C32H37FN6O2S
and a molecular weight of 588.75 g/mol. Its IUPAC name is 7-[1-[[1-(4-cyclopentylsulfonylphenyl)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-cyclopentylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine |
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| PubChem CID | 177374444 |
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| Molecular Formula | C32H37FN6O2S |
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| Molecular Weight | 588.75 g/mol |
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| Exact Mass | 588.27 |
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| IUPAC Name | 7-[1-[[1-(4-cyclopentylsulfonylphenyl)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)C4CCCC4)cc3)C2)CC1 |
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| InChI | InChI=1S/C32H37FN6O2S/c33-24-7-5-23(6-8-24)29-20-39(32-30(29)31(34)35-21-36-32)26-13-15-37(16-14-26)17-22-18-38(19-22)25-9-11-28(12-10-25)42(40,41)27-3-1-2-4-27/h5-12,20-22,26-27H,1-4,13-19H2,(H2,34,35,36) |
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| InChIKey | HNRPGTDGOBOZDJ-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.75 |
| LogP ≤ 5 | 5.31 |
| 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-cyclopentylsulfonylphenyl)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-cyclopentylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 177374444) is 7-[1-[[1-(4-cyclopentylsulfonylphenyl)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-cyclopentylsulfonylphenyl)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-cyclopentylsulfonylphenyl)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)C4CCCC4)cc3)C2)CC1.
What is the InChIKey of 7-[1-[[1-(4-cyclopentylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HNRPGTDGOBOZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O2S/c33-24-7-5-23(6-8-24)29-20-39(32-30(29)31(34)35-21-36-32)26-13-15-37(16-14-26)17-22-18-38(19-22)25-9-11-28(12-10-25)42(40,41)27-3-1-2-4-27/h5-12,20-22,26-27H,1-4,13-19H2,(H2,34,35,36).
What are the key properties of 7-[1-[[1-(4-cyclopentylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[1-[[1-(4-cyclopentylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 588.75 g/mol, XLogP of 5.31, 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-cyclopentylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177374444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).