About 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane
2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane (PubChem CID 164881318) has the molecular formula C19H23BrF2N6O2Si
and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 164881318 |
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| Molecular Formula | C19H23BrF2N6O2Si |
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| Molecular Weight | 513.42 g/mol |
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| Exact Mass | 512.08 |
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| IUPAC Name | 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | C[Si](C)(C)CCOCn1nc2cnc(-c3c(OC(F)F)ncnc3C3CC3)nc2c1Br |
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| InChI | InChI=1S/C19H23BrF2N6O2Si/c1-31(2,3)7-6-29-10-28-16(20)15-12(27-28)8-23-17(26-15)13-14(11-4-5-11)24-9-25-18(13)30-19(21)22/h8-9,11,19H,4-7,10H2,1-3H3 |
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| InChIKey | GAZSWAQWMBFAAZ-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 87.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.42 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane (CID 164881318) is 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc2cnc(-c3c(OC(F)F)ncnc3C3CC3)nc2c1Br.
What is the InChIKey of 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is GAZSWAQWMBFAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF2N6O2Si/c1-31(2,3)7-6-29-10-28-16(20)15-12(27-28)8-23-17(26-15)13-14(11-4-5-11)24-9-25-18(13)30-19(21)22/h8-9,11,19H,4-7,10H2,1-3H3.
What are the key properties of 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane?
2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 513.42 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 164881318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).