About 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 173497923) has the molecular formula C27H30N6O2S
and a molecular weight of 502.64 g/mol. Its IUPAC name is 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine |
|---|
| PubChem CID | 173497923 |
|---|
| Molecular Formula | C27H30N6O2S |
|---|
| Molecular Weight | 502.64 g/mol |
|---|
| Exact Mass | 502.22 |
|---|
| IUPAC Name | 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine |
|---|
| SMILES | C/C=C(\C=N\C)c1ccc(C=Cc2cnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc2)cc1 |
|---|
| InChI | InChI=1S/C27H30N6O2S/c1-3-23(20-28-2)24-8-6-21(7-9-24)4-5-22-18-30-27(31-19-22)32-25-10-12-26(13-11-25)36(34,35)33-16-14-29-15-17-33/h3-13,18-20,29H,14-17H2,1-2H3,(H,30,31,32)/b5-4?,23-3+,28-20+ |
|---|
| InChIKey | RBUQGKCWBAHMJA-GJVCESNCSA-N |
|---|
| XLogP | 4.09 |
|---|
| TPSA | 99.58 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 502.64 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-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 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (CID 173497923) is 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is C/C=C(\C=N\C)c1ccc(C=Cc2cnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc2)cc1.
What is the InChIKey of 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is RBUQGKCWBAHMJA-GJVCESNCSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-3-23(20-28-2)24-8-6-21(7-9-24)4-5-22-18-30-27(31-19-22)32-25-10-12-26(13-11-25)36(34,35)33-16-14-29-15-17-33/h3-13,18-20,29H,14-17H2,1-2H3,(H,30,31,32)/b5-4?,23-3+,28-20+.
What are the key properties of 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 502.64 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 173497923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).