About 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 58877301) has the molecular formula C25H27ClFN7O3
and a molecular weight of 527.99 g/mol. Its IUPAC name is 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
Molecular Properties
| Compound Name | 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide |
|---|
| PubChem CID | 58877301 |
|---|
| Molecular Formula | C25H27ClFN7O3 |
|---|
| Molecular Weight | 527.99 g/mol |
|---|
| Exact Mass | 527.18 |
|---|
| IUPAC Name | 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide |
|---|
| SMILES | CC1OCCC1c1cc(Cl)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)c1 |
|---|
| InChI | InChI=1S/C25H27ClFN7O3/c1-15-20(4-7-37-15)16-10-17(26)12-19(11-16)30-18-2-3-22(28-13-18)24(35)32-33-25-29-14-21(27)23(31-25)34-5-8-36-9-6-34/h2-3,10-15,20,30H,4-9H2,1H3,(H,32,35)(H,29,31,33) |
|---|
| InChIKey | MKVHXOJTOXTYDA-UHFFFAOYSA-N |
|---|
| XLogP | 3.89 |
|---|
| TPSA | 113.53 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 527.99 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide 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-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 58877301) is 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is CC1OCCC1c1cc(Cl)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)c1.
What is the InChIKey of 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is MKVHXOJTOXTYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O3/c1-15-20(4-7-37-15)16-10-17(26)12-19(11-16)30-18-2-3-22(28-13-18)24(35)32-33-25-29-14-21(27)23(31-25)34-5-8-36-9-6-34/h2-3,10-15,20,30H,4-9H2,1H3,(H,32,35)(H,29,31,33).
What are the key properties of 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 527.99 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(2-methyloxolan-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 58877301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).