About N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (PubChem CID 149494192) has the molecular formula C32H40N6O3
and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide |
|---|
| PubChem CID | 149494192 |
|---|
| Molecular Formula | C32H40N6O3 |
|---|
| Molecular Weight | 556.71 g/mol |
|---|
| Exact Mass | 556.32 |
|---|
| IUPAC Name | N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C |
|---|
| InChI | InChI=1S/C32H40N6O3/c1-5-31(39)34-27-22-25(11-9-23(27)2)41-32-28(38-15-7-6-8-16-38)13-14-30(35-32)33-26-12-10-24(21-29(26)40-4)37-19-17-36(3)18-20-37/h5,9-14,21-22H,1,6-8,15-20H2,2-4H3,(H,33,35)(H,34,39) |
|---|
| InChIKey | ZFRMQNBHXVYHCH-UHFFFAOYSA-N |
|---|
| XLogP | 5.80 |
|---|
| TPSA | 82.20 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 556.71 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-piperidin-1-yl-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-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (CID 149494192) is N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-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-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C.
What is the InChIKey of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The InChIKey is ZFRMQNBHXVYHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-5-31(39)34-27-22-25(11-9-23(27)2)41-32-28(38-15-7-6-8-16-38)13-14-30(35-32)33-26-12-10-24(21-29(26)40-4)37-19-17-36(3)18-20-37/h5,9-14,21-22H,1,6-8,15-20H2,2-4H3,(H,33,35)(H,34,39).
What are the key properties of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide has a molecular weight of 556.71 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 149494192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).