About 4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one (PubChem CID 155270572) has the molecular formula C23H33F3N8O2
and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one.
Molecular Properties
| Compound Name | 4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one |
|---|
| PubChem CID | 155270572 |
|---|
| Molecular Formula | C23H33F3N8O2 |
|---|
| Molecular Weight | 510.57 g/mol |
|---|
| Exact Mass | 510.27 |
|---|
| IUPAC Name | 4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one |
|---|
| SMILES | CC(C)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCC4=O)n3)cn2)CC1 |
|---|
| InChI | InChI=1S/C23H33F3N8O2/c1-16(2)32-8-4-18(5-9-32)34-14-17(12-29-34)30-22-28-13-19(23(24,25)26)21(31-22)27-6-3-7-33-10-11-36-15-20(33)35/h12-14,16,18H,3-11,15H2,1-2H3,(H2,27,28,30,31) |
|---|
| InChIKey | ZBWSWEZJKJLCLK-UHFFFAOYSA-N |
|---|
| XLogP | 3.14 |
|---|
| TPSA | 100.44 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 510.57 |
| LogP ≤ 5 | 3.14 |
| 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-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-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-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The IUPAC name of 4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one (CID 155270572) is 4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The canonical SMILES for 4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one is CC(C)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCC4=O)n3)cn2)CC1.
What is the InChIKey of 4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The InChIKey is ZBWSWEZJKJLCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N8O2/c1-16(2)32-8-4-18(5-9-32)34-14-17(12-29-34)30-22-28-13-19(23(24,25)26)21(31-22)27-6-3-7-33-10-11-36-15-20(33)35/h12-14,16,18H,3-11,15H2,1-2H3,(H2,27,28,30,31).
What are the key properties of 4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
4-[3-[[2-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one has a molecular weight of 510.57 g/mol, XLogP of 3.14, 9 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-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one is sourced from PubChem (CID 155270572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).