About 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270077) has the molecular formula C22H31F3N8O2
and a molecular weight of 496.54 g/mol. Its IUPAC name is 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
Molecular Properties
| Compound Name | 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one |
|---|
| PubChem CID | 155270077 |
|---|
| Molecular Formula | C22H31F3N8O2 |
|---|
| Molecular Weight | 496.54 g/mol |
|---|
| Exact Mass | 496.25 |
|---|
| IUPAC Name | 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one |
|---|
| SMILES | CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)cn2)CC1 |
|---|
| InChI | InChI=1S/C22H31F3N8O2/c1-31-8-3-17(4-9-31)33-15-16(13-28-33)29-21-27-14-18(22(23,24)25)20(30-21)26-6-2-7-32-10-12-35-11-5-19(32)34/h13-15,17H,2-12H2,1H3,(H2,26,27,29,30) |
|---|
| InChIKey | RHPXLWKKNFWHRR-UHFFFAOYSA-N |
|---|
| XLogP | 2.75 |
|---|
| TPSA | 100.44 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 496.54 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one 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 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155270077) is 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)cn2)CC1.
What is the InChIKey of 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is RHPXLWKKNFWHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N8O2/c1-31-8-3-17(4-9-31)33-15-16(13-28-33)29-21-27-14-18(22(23,24)25)20(30-21)26-6-2-7-32-10-12-35-11-5-19(32)34/h13-15,17H,2-12H2,1H3,(H2,26,27,29,30).
What are the key properties of 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 496.54 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).