About 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one
1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 156526601) has the molecular formula C25H27N7OS
and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one.
Molecular Properties
| Compound Name | 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one |
|---|
| PubChem CID | 156526601 |
|---|
| Molecular Formula | C25H27N7OS |
|---|
| Molecular Weight | 473.61 g/mol |
|---|
| Exact Mass | 473.20 |
|---|
| IUPAC Name | 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one |
|---|
| SMILES | CNCc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1 |
|---|
| InChI | InChI=1S/C25H27N7OS/c1-27-12-16-4-2-3-5-20(16)18-10-22(34-15-18)24(26)30-25-21-11-19(7-6-17(21)13-29-31-25)32-9-8-28-14-23(32)33/h2-7,10-11,13,15,24,27-28H,8-9,12,14,26H2,1H3,(H,30,31)/t24-/m0/s1 |
|---|
| InChIKey | CYFOAXGDWOMVIK-DEOSSOPVSA-N |
|---|
| XLogP | 3.08 |
|---|
| TPSA | 108.20 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 473.61 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one 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-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
The IUPAC name of 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one (CID 156526601) is 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one.
What is the SMILES notation for 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
The canonical SMILES for 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one is CNCc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1.
What is the InChIKey of 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
The InChIKey is CYFOAXGDWOMVIK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27N7OS/c1-27-12-16-4-2-3-5-20(16)18-10-22(34-15-18)24(26)30-25-21-11-19(7-6-17(21)13-29-31-25)32-9-8-28-14-23(32)33/h2-7,10-11,13,15,24,27-28H,8-9,12,14,26H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 473.61 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 156526601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).