About 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile
2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 168880751) has the molecular formula C23H33FN6O2
and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile |
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| PubChem CID | 168880751 |
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| Molecular Formula | C23H33FN6O2 |
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| Molecular Weight | 444.56 g/mol |
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| Exact Mass | 444.26 |
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| IUPAC Name | 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile |
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| SMILES | C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C)c2CCC)CC1CC#N |
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| InChI | InChI=1S/C23H33FN6O2/c1-5-7-20-17(3)26-23(32-15-19-8-6-11-28(19)4)27-21(20)29-12-13-30(22(31)16(2)24)18(14-29)9-10-25/h18-19H,2,5-9,11-15H2,1,3-4H3 |
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| InChIKey | XFWUPOHTZBGJQM-UHFFFAOYSA-N |
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| XLogP | 2.62 |
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| TPSA | 85.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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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 | 444.56 |
| LogP ≤ 5 | 2.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 168880751) is 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C)c2CCC)CC1CC#N.
What is the InChIKey of 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is XFWUPOHTZBGJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O2/c1-5-7-20-17(3)26-23(32-15-19-8-6-11-28(19)4)27-21(20)29-12-13-30(22(31)16(2)24)18(14-29)9-10-25/h18-19H,2,5-9,11-15H2,1,3-4H3.
What are the key properties of 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 444.56 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroprop-2-enoyl)-4-[6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 168880751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).