About N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide
N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide (PubChem CID 58407965) has the molecular formula C26H28N8O2
and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide |
|---|
| PubChem CID | 58407965 |
|---|
| Molecular Formula | C26H28N8O2 |
|---|
| Molecular Weight | 484.56 g/mol |
|---|
| Exact Mass | 484.23 |
|---|
| IUPAC Name | N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide |
|---|
| SMILES | C=CC(=O)Nc1cccc(Oc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1 |
|---|
| InChI | InChI=1S/C26H28N8O2/c1-4-24(35)29-19-6-5-7-21(15-19)36-25-16-22(30-23-8-9-28-34(23)25)31-26-18(2)14-20(17-27-26)33-12-10-32(3)11-13-33/h4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31) |
|---|
| InChIKey | IMCVLZWCUPSPDQ-UHFFFAOYSA-N |
|---|
| XLogP | 3.84 |
|---|
| TPSA | 99.92 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 484.56 |
| LogP ≤ 5 | 3.84 |
| 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-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-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-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide (CID 58407965) is N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cc(Nc3ncc(N4CCN(C)CC4)cc3C)nc3ccnn23)c1.
What is the InChIKey of N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide?
The InChIKey is IMCVLZWCUPSPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-4-24(35)29-19-6-5-7-21(15-19)36-25-16-22(30-23-8-9-28-34(23)25)31-26-18(2)14-20(17-27-26)33-12-10-32(3)11-13-33/h4-9,14-17H,1,10-13H2,2-3H3,(H,29,35)(H,27,30,31).
What are the key properties of N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide has a molecular weight of 484.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 58407965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).