About 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide
3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide (PubChem CID 68849766) has the molecular formula C26H30N6O3
and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide.
Molecular Properties
| Compound Name | 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide |
|---|
| PubChem CID | 68849766 |
|---|
| Molecular Formula | C26H30N6O3 |
|---|
| Molecular Weight | 474.57 g/mol |
|---|
| Exact Mass | 474.24 |
|---|
| IUPAC Name | 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide |
|---|
| SMILES | Cc1ccc(Oc2ccnc(Nc3cccc(CN4CCN(C(=O)CC(N)=O)CC4)c3)c2)c(C)n1 |
|---|
| InChI | InChI=1S/C26H30N6O3/c1-18-6-7-23(19(2)29-18)35-22-8-9-28-25(15-22)30-21-5-3-4-20(14-21)17-31-10-12-32(13-11-31)26(34)16-24(27)33/h3-9,14-15H,10-13,16-17H2,1-2H3,(H2,27,33)(H,28,30) |
|---|
| InChIKey | MCYDPKZPENQEOK-UHFFFAOYSA-N |
|---|
| XLogP | 3.15 |
|---|
| TPSA | 113.68 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 474.57 |
| LogP ≤ 5 | 3.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Analyze 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide 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-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide (CID 68849766) is 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide is Cc1ccc(Oc2ccnc(Nc3cccc(CN4CCN(C(=O)CC(N)=O)CC4)c3)c2)c(C)n1.
What is the InChIKey of 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide?
The InChIKey is MCYDPKZPENQEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-18-6-7-23(19(2)29-18)35-22-8-9-28-25(15-22)30-21-5-3-4-20(14-21)17-31-10-12-32(13-11-31)26(34)16-24(27)33/h3-9,14-15H,10-13,16-17H2,1-2H3,(H2,27,33)(H,28,30).
What are the key properties of 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide?
3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide has a molecular weight of 474.57 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 68849766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).