About N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide
N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide (PubChem CID 66973726) has the molecular formula C27H41N5O7S
and a molecular weight of 579.72 g/mol. Its IUPAC name is N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide.
Molecular Properties
| Compound Name | N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide |
|---|
| PubChem CID | 66973726 |
|---|
| Molecular Formula | C27H41N5O7S |
|---|
| Molecular Weight | 579.72 g/mol |
|---|
| Exact Mass | 579.27 |
|---|
| IUPAC Name | N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide |
|---|
| SMILES | CCC(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(CCOCCOCCOCCO)CC3)nc2OC)c1 |
|---|
| InChI | InChI=1S/C27H41N5O7S/c1-4-23(34)28-21-6-5-7-22(20-21)40-24-25(35-2)29-27(30-26(24)36-3)32-10-8-31(9-11-32)12-14-37-16-18-39-19-17-38-15-13-33/h5-7,20,33H,4,8-19H2,1-3H3,(H,28,34) |
|---|
| InChIKey | JVXRAAGNSVHFHT-UHFFFAOYSA-N |
|---|
| XLogP | 2.16 |
|---|
| TPSA | 127.74 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 18 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 579.72 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide 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 N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide (CID 66973726) is N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(CCOCCOCCOCCO)CC3)nc2OC)c1.
What is the InChIKey of N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide?
The InChIKey is JVXRAAGNSVHFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O7S/c1-4-23(34)28-21-6-5-7-22(20-21)40-24-25(35-2)29-27(30-26(24)36-3)32-10-8-31(9-11-32)12-14-37-16-18-39-19-17-38-15-13-33/h5-7,20,33H,4,8-19H2,1-3H3,(H,28,34).
What are the key properties of N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide?
N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide has a molecular weight of 579.72 g/mol, XLogP of 2.16, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 66973726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).