About N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide (PubChem CID 122520529) has the molecular formula C29H34FN7O2
and a molecular weight of 531.64 g/mol. Its IUPAC name is N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide |
|---|
| PubChem CID | 122520529 |
|---|
| Molecular Formula | C29H34FN7O2 |
|---|
| Molecular Weight | 531.64 g/mol |
|---|
| Exact Mass | 531.28 |
|---|
| IUPAC Name | N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide |
|---|
| SMILES | CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N(C)CC)cc2)CC1 |
|---|
| InChI | InChI=1S/C29H34FN7O2/c1-5-35(4)29(38)25-27(34-20-7-9-21(10-8-20)37-15-13-36(6-2)14-16-37)31-18-32-28(25)39-24-12-11-23-22(26(24)30)17-19(3)33-23/h7-12,17-18,33H,5-6,13-16H2,1-4H3,(H,31,32,34) |
|---|
| InChIKey | DUSJJSDPZFAJMX-UHFFFAOYSA-N |
|---|
| XLogP | 5.18 |
|---|
| TPSA | 89.62 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 531.64 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Analyze N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide 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-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide (CID 122520529) is N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide is CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N(C)CC)cc2)CC1.
What is the InChIKey of N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
The InChIKey is DUSJJSDPZFAJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O2/c1-5-35(4)29(38)25-27(34-20-7-9-21(10-8-20)37-15-13-36(6-2)14-16-37)31-18-32-28(25)39-24-12-11-23-22(26(24)30)17-19(3)33-23/h7-12,17-18,33H,5-6,13-16H2,1-4H3,(H,31,32,34).
What are the key properties of N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-(4-ethylpiperazin-1-yl)anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 122520529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).