About 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 134600586) has the molecular formula C25H27BrClN5O3
and a molecular weight of 560.88 g/mol. Its IUPAC name is 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.
Molecular Properties
| Compound Name | 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine |
|---|
| PubChem CID | 134600586 |
|---|
| Molecular Formula | C25H27BrClN5O3 |
|---|
| Molecular Weight | 560.88 g/mol |
|---|
| Exact Mass | 559.10 |
|---|
| IUPAC Name | 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine |
|---|
| SMILES | CCOc1c(C(C)c2nc(Br)c3c(N)nccn23)cc(Cl)c(C)c1-c1ccc(OCCOC)nc1 |
|---|
| InChI | InChI=1S/C25H27BrClN5O3/c1-5-34-22-17(14(2)25-31-23(26)21-24(28)29-8-9-32(21)25)12-18(27)15(3)20(22)16-6-7-19(30-13-16)35-11-10-33-4/h6-9,12-14H,5,10-11H2,1-4H3,(H2,28,29) |
|---|
| InChIKey | VZWHOHDCWXTDBR-UHFFFAOYSA-N |
|---|
| XLogP | 5.67 |
|---|
| TPSA | 96.79 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 560.88 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (CID 134600586) is 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is CCOc1c(C(C)c2nc(Br)c3c(N)nccn23)cc(Cl)c(C)c1-c1ccc(OCCOC)nc1.
What is the InChIKey of 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is VZWHOHDCWXTDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClN5O3/c1-5-34-22-17(14(2)25-31-23(26)21-24(28)29-8-9-32(21)25)12-18(27)15(3)20(22)16-6-7-19(30-13-16)35-11-10-33-4/h6-9,12-14H,5,10-11H2,1-4H3,(H2,28,29).
What are the key properties of 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 560.88 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-[5-chloro-2-ethoxy-3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 134600586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).