About N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 162699477) has the molecular formula C28H24N6O3
and a molecular weight of 492.54 g/mol. Its IUPAC name is N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide |
|---|
| PubChem CID | 162699477 |
|---|
| Molecular Formula | C28H24N6O3 |
|---|
| Molecular Weight | 492.54 g/mol |
|---|
| Exact Mass | 492.19 |
|---|
| IUPAC Name | N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)N(CC)c1cccc(Nc2ncc3cc(-c4c(C)ccn(-c5ncco5)c4=O)ccc3n2)c1 |
|---|
| InChI | InChI=1S/C28H24N6O3/c1-4-24(35)33(5-2)22-8-6-7-21(16-22)31-27-30-17-20-15-19(9-10-23(20)32-27)25-18(3)11-13-34(26(25)36)28-29-12-14-37-28/h4,6-17H,1,5H2,2-3H3,(H,30,31,32) |
|---|
| InChIKey | DRCWFBJLPOUAFV-UHFFFAOYSA-N |
|---|
| XLogP | 5.03 |
|---|
| TPSA | 106.15 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 492.54 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide 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-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide (CID 162699477) is N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N(CC)c1cccc(Nc2ncc3cc(-c4c(C)ccn(-c5ncco5)c4=O)ccc3n2)c1.
What is the InChIKey of N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is DRCWFBJLPOUAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-4-24(35)33(5-2)22-8-6-7-21(16-22)31-27-30-17-20-15-19(9-10-23(20)32-27)25-18(3)11-13-34(26(25)36)28-29-12-14-37-28/h4,6-17H,1,5H2,2-3H3,(H,30,31,32).
What are the key properties of N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?
N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 492.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[[6-[4-methyl-1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162699477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).