About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone (PubChem CID 123241541) has the molecular formula C25H31FN6O3S
and a molecular weight of 514.63 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone.
Molecular Properties
| Compound Name | [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone |
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| PubChem CID | 123241541 |
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| Molecular Formula | C25H31FN6O3S |
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| Molecular Weight | 514.63 g/mol |
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| Exact Mass | 514.22 |
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| IUPAC Name | [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone |
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| SMILES | CCS(=O)(=O)c1ccc(F)c(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)c1 |
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| InChI | InChI=1S/C25H31FN6O3S/c1-3-36(34,35)18-7-8-20(26)19(12-18)25(33)31-10-5-4-6-22(31)21-13-23-28-24(16(2)14-32(23)29-21)30-11-9-17(27)15-30/h7-8,12-14,17,22H,3-6,9-11,15,27H2,1-2H3 |
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| InChIKey | TVXYOAVRIMTGNG-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 113.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 514.63 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone?
The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone (CID 123241541) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone.
What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone?
The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone is CCS(=O)(=O)c1ccc(F)c(C(=O)N2CCCCC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)c1.
What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone?
The InChIKey is TVXYOAVRIMTGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-3-36(34,35)18-7-8-20(26)19(12-18)25(33)31-10-5-4-6-22(31)21-13-23-28-24(16(2)14-32(23)29-21)30-11-9-17(27)15-30/h7-8,12-14,17,22H,3-6,9-11,15,27H2,1-2H3.
What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone?
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone has a molecular weight of 514.63 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone is sourced from PubChem (CID 123241541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).