About 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol
2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol (PubChem CID 90803661) has the molecular formula C27H31ClFN7O2
and a molecular weight of 540.04 g/mol. Its IUPAC name is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol.
Molecular Properties
| Compound Name | 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol |
|---|
| PubChem CID | 90803661 |
|---|
| Molecular Formula | C27H31ClFN7O2 |
|---|
| Molecular Weight | 540.04 g/mol |
|---|
| Exact Mass | 539.22 |
|---|
| IUPAC Name | 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol |
|---|
| SMILES | CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1 |
|---|
| InChI | InChI=1S/C27H31ClFN7O2/c1-34-6-8-35(9-7-34)18-19-2-4-20(5-3-19)21-14-22(25(37)23(28)15-21)16-31-33-27-30-17-24(29)26(32-27)36-10-12-38-13-11-36/h2-5,14-15,17,37H,6-13,16,18H2,1H3/b33-31+ |
|---|
| InChIKey | JKSDDCXLAKMIET-QOSDPKFLSA-N |
|---|
| XLogP | 4.51 |
|---|
| TPSA | 89.68 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 540.04 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
|---|
Analyze 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol 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 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol?
The IUPAC name of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol (CID 90803661) is 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol?
The canonical SMILES for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol is CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C/N=N/c4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1.
What is the InChIKey of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol?
The InChIKey is JKSDDCXLAKMIET-QOSDPKFLSA-N. The full InChI is InChI=1S/C27H31ClFN7O2/c1-34-6-8-35(9-7-34)18-19-2-4-20(5-3-19)21-14-22(25(37)23(28)15-21)16-31-33-27-30-17-24(29)26(32-27)36-10-12-38-13-11-36/h2-5,14-15,17,37H,6-13,16,18H2,1H3/b33-31+.
What are the key properties of 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol?
2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol has a molecular weight of 540.04 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenol is sourced from PubChem (CID 90803661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).