About 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118573048) has the molecular formula C32H33FN10O2
and a molecular weight of 608.68 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
Molecular Properties
| Compound Name | 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol |
|---|
| PubChem CID | 118573048 |
|---|
| Molecular Formula | C32H33FN10O2 |
|---|
| Molecular Weight | 608.68 g/mol |
|---|
| Exact Mass | 608.28 |
|---|
| IUPAC Name | 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol |
|---|
| SMILES | CC(c1cc2ccccn2c1-c1ccc(OCCN2CCN(C)CC2)nn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21 |
|---|
| InChI | InChI=1S/C32H33FN10O2/c1-20(43-32-28(31(34)35-19-36-32)29(39-43)21-15-22(33)17-24(44)16-21)25-18-23-5-3-4-8-42(23)30(25)26-6-7-27(38-37-26)45-14-13-41-11-9-40(2)10-12-41/h3-8,15-20,44H,9-14H2,1-2H3,(H2,34,35,36) |
|---|
| InChIKey | XRTIWPFQLYFTPZ-UHFFFAOYSA-N |
|---|
| XLogP | 3.87 |
|---|
| TPSA | 135.75 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 608.68 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Analyze 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol 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 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118573048) is 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1ccc(OCCN2CCN(C)CC2)nn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is XRTIWPFQLYFTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN10O2/c1-20(43-32-28(31(34)35-19-36-32)29(39-43)21-15-22(33)17-24(44)16-21)25-18-23-5-3-4-8-42(23)30(25)26-6-7-27(38-37-26)45-14-13-41-11-9-40(2)10-12-41/h3-8,15-20,44H,9-14H2,1-2H3,(H2,34,35,36).
What are the key properties of 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 608.68 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-[3-[6-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118573048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).