About N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (PubChem CID 150088178) has the molecular formula C33H35N5O3
and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide |
|---|
| PubChem CID | 150088178 |
|---|
| Molecular Formula | C33H35N5O3 |
|---|
| Molecular Weight | 549.68 g/mol |
|---|
| Exact Mass | 549.27 |
|---|
| IUPAC Name | N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2-c2ccccc2)ccc1C |
|---|
| InChI | InChI=1S/C33H35N5O3/c1-5-32(39)35-29-22-26(13-11-23(29)2)41-33-27(24-9-7-6-8-10-24)14-16-31(36-33)34-28-15-12-25(21-30(28)40-4)38-19-17-37(3)18-20-38/h5-16,21-22H,1,17-20H2,2-4H3,(H,34,36)(H,35,39) |
|---|
| InChIKey | DSQZWPCNUFATOQ-UHFFFAOYSA-N |
|---|
| XLogP | 6.48 |
|---|
| TPSA | 78.96 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 549.68 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]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-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (CID 150088178) is N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2-c2ccccc2)ccc1C.
What is the InChIKey of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The InChIKey is DSQZWPCNUFATOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-5-32(39)35-29-22-26(13-11-23(29)2)41-33-27(24-9-7-6-8-10-24)14-16-31(36-33)34-28-15-12-25(21-30(28)40-4)38-19-17-37(3)18-20-38/h5-16,21-22H,1,17-20H2,2-4H3,(H,34,36)(H,35,39).
What are the key properties of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide has a molecular weight of 549.68 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 150088178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).