About N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine
N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 123581950) has the molecular formula C23H40BrN5O2Si
and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine.
Molecular Properties
| Compound Name | N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine |
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| PubChem CID | 123581950 |
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| Molecular Formula | C23H40BrN5O2Si |
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| Molecular Weight | 526.60 g/mol |
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| Exact Mass | 525.21 |
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| IUPAC Name | N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine |
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| SMILES | CC(C)(C)[Si](C)(C)OCCN(CCCN1CCCC1)CCOc1ccn2ncc(Br)c2n1 |
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| InChI | InChI=1S/C23H40BrN5O2Si/c1-23(2,3)32(4,5)31-18-16-28(13-8-12-27-10-6-7-11-27)15-17-30-21-9-14-29-22(26-21)20(24)19-25-29/h9,14,19H,6-8,10-13,15-18H2,1-5H3 |
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| InChIKey | OWDKFRSTTLAHMZ-UHFFFAOYSA-N |
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| XLogP | 4.68 |
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| TPSA | 55.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.60 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 123581950) is N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine is CC(C)(C)[Si](C)(C)OCCN(CCCN1CCCC1)CCOc1ccn2ncc(Br)c2n1.
What is the InChIKey of N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is OWDKFRSTTLAHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40BrN5O2Si/c1-23(2,3)32(4,5)31-18-16-28(13-8-12-27-10-6-7-11-27)15-17-30-21-9-14-29-22(26-21)20(24)19-25-29/h9,14,19H,6-8,10-13,15-18H2,1-5H3.
What are the key properties of N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 526.60 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 123581950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).