About N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361482) has the molecular formula C33H33ClFN7O3
and a molecular weight of 630.12 g/mol. Its IUPAC name is N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide |
|---|
| PubChem CID | 118361482 |
|---|
| Molecular Formula | C33H33ClFN7O3 |
|---|
| Molecular Weight | 630.12 g/mol |
|---|
| Exact Mass | 629.23 |
|---|
| IUPAC Name | N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)Nc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)ccc1Cl |
|---|
| InChI | InChI=1S/C33H33ClFN7O3/c1-2-31(43)39-28-18-22(6-8-26(28)34)32-29(37-24-7-9-30(27(35)20-24)42-12-16-45-17-13-42)21-36-33(40-32)38-23-4-3-5-25(19-23)41-10-14-44-15-11-41/h2-9,18-21,37H,1,10-17H2,(H,39,43)(H,36,38,40) |
|---|
| InChIKey | MNWMFTVYKBSHTA-UHFFFAOYSA-N |
|---|
| XLogP | 6.22 |
|---|
| TPSA | 103.88 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 630.12 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]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-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361482) is N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is MNWMFTVYKBSHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c1-2-31(43)39-28-18-22(6-8-26(28)34)32-29(37-24-7-9-30(27(35)20-24)42-12-16-45-17-13-42)21-36-33(40-32)38-23-4-3-5-25(19-23)41-10-14-44-15-11-41/h2-9,18-21,37H,1,10-17H2,(H,39,43)(H,36,38,40).
What are the key properties of N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 630.12 g/mol, XLogP of 6.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).