About 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide
2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide (PubChem CID 144847934) has the molecular formula C24H35FN10O
and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide.
Molecular Properties
| Compound Name | 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide |
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| PubChem CID | 144847934 |
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| Molecular Formula | C24H35FN10O |
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| Molecular Weight | 498.61 g/mol |
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| Exact Mass | 498.30 |
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| IUPAC Name | 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide |
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| SMILES | C=CC(N)=O.Cc1c(Nc2nc(N3CCC(F)C3)nc3c2ncn3C(C)C)cnn1C1CCN(C)C1 |
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| InChI | InChI=1S/C21H30FN9.C3H5NO/c1-13(2)30-12-23-18-19(26-21(27-20(18)30)29-8-5-15(22)10-29)25-17-9-24-31(14(17)3)16-6-7-28(4)11-16;1-2-3(4)5/h9,12-13,15-16H,5-8,10-11H2,1-4H3,(H,25,26,27);2H,1H2,(H2,4,5) |
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| InChIKey | VWTGCWWMQQBZMN-UHFFFAOYSA-N |
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| XLogP | 2.74 |
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| TPSA | 123.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.61 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide (CID 144847934) is 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide is C=CC(N)=O.Cc1c(Nc2nc(N3CCC(F)C3)nc3c2ncn3C(C)C)cnn1C1CCN(C)C1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide?
The InChIKey is VWTGCWWMQQBZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN9.C3H5NO/c1-13(2)30-12-23-18-19(26-21(27-20(18)30)29-8-5-15(22)10-29)25-17-9-24-31(14(17)3)16-6-7-28(4)11-16;1-2-3(4)5/h9,12-13,15-16H,5-8,10-11H2,1-4H3,(H,25,26,27);2H,1H2,(H2,4,5).
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide?
2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide has a molecular weight of 498.61 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide is sourced from PubChem (CID 144847934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).