About N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 53319304) has the molecular formula C30H36ClN7O3
and a molecular weight of 578.12 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide |
|---|
| PubChem CID | 53319304 |
|---|
| Molecular Formula | C30H36ClN7O3 |
|---|
| Molecular Weight | 578.12 g/mol |
|---|
| Exact Mass | 577.26 |
|---|
| IUPAC Name | N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c1 |
|---|
| InChI | InChI=1S/C30H36ClN7O3/c1-4-28(39)33-21-6-5-7-24(18-21)41-29-25(31)20-32-30(35-29)34-26-9-8-23(19-27(26)40-3)37-12-10-22(11-13-37)38-16-14-36(2)15-17-38/h4-9,18-20,22H,1,10-17H2,2-3H3,(H,33,39)(H,32,34,35) |
|---|
| InChIKey | SUQFSXIAGBTMRT-UHFFFAOYSA-N |
|---|
| XLogP | 5.02 |
|---|
| TPSA | 95.09 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 578.12 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]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-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 53319304) is N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is SUQFSXIAGBTMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O3/c1-4-28(39)33-21-6-5-7-24(18-21)41-29-25(31)20-32-30(35-29)34-26-9-8-23(19-27(26)40-3)37-12-10-22(11-13-37)38-16-14-36(2)15-17-38/h4-9,18-20,22H,1,10-17H2,2-3H3,(H,33,39)(H,32,34,35).
What are the key properties of N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 578.12 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 53319304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).