About methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate
methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate (PubChem CID 67161513) has the molecular formula C24H31BrN8O2
and a molecular weight of 543.47 g/mol. Its IUPAC name is methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate.
Molecular Properties
| Compound Name | methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate |
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| PubChem CID | 67161513 |
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| Molecular Formula | C24H31BrN8O2 |
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| Molecular Weight | 543.47 g/mol |
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| Exact Mass | 542.18 |
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| IUPAC Name | methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate |
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| SMILES | COC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1 |
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| InChI | InChI=1S/C24H31BrN8O2/c1-16-18(26-5-8-31-6-3-4-7-31)13-17(24(34)35-2)14-19(16)32-9-11-33(12-10-32)23-20-21(25)29-30-22(20)27-15-28-23/h13-15,26H,3-12H2,1-2H3,(H,27,28,29,30) |
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| InChIKey | UUZYXVMMMLOUNS-UHFFFAOYSA-N |
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| XLogP | 3.04 |
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| TPSA | 102.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.47 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate?
The IUPAC name of methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate (CID 67161513) is methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate.
What is the SMILES notation for methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate?
The canonical SMILES for methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate is COC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1.
What is the InChIKey of methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate?
The InChIKey is UUZYXVMMMLOUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN8O2/c1-16-18(26-5-8-31-6-3-4-7-31)13-17(24(34)35-2)14-19(16)32-9-11-33(12-10-32)23-20-21(25)29-30-22(20)27-15-28-23/h13-15,26H,3-12H2,1-2H3,(H,27,28,29,30).
What are the key properties of methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate?
methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate has a molecular weight of 543.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)benzoate is sourced from PubChem (CID 67161513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).