About 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol
1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol (PubChem CID 135276374) has the molecular formula C25H33FN6O3
and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol.
Molecular Properties
| Compound Name | 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol |
|---|
| PubChem CID | 135276374 |
|---|
| Molecular Formula | C25H33FN6O3 |
|---|
| Molecular Weight | 484.58 g/mol |
|---|
| Exact Mass | 484.26 |
|---|
| IUPAC Name | 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol |
|---|
| SMILES | [H]/N=C/c1cc(C)c(C2CCN(C3CCOC3)CC2F)cc1Nc1cc(N2CC(O)C2)nc(OC)n1 |
|---|
| InChI | InChI=1S/C25H33FN6O3/c1-15-7-16(10-27)22(28-23-9-24(30-25(29-23)34-2)32-11-18(33)12-32)8-20(15)19-3-5-31(13-21(19)26)17-4-6-35-14-17/h7-10,17-19,21,27,33H,3-6,11-14H2,1-2H3,(H,28,29,30)/b27-10+ |
|---|
| InChIKey | IPSAOGYYEIIEDP-YPXUMCKCSA-N |
|---|
| XLogP | 2.63 |
|---|
| TPSA | 106.83 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 484.58 |
| LogP ≤ 5 | 2.63 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol 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 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol?
The IUPAC name of 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol (CID 135276374) is 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol.
What is the SMILES notation for 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol?
The canonical SMILES for 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol is [H]/N=C/c1cc(C)c(C2CCN(C3CCOC3)CC2F)cc1Nc1cc(N2CC(O)C2)nc(OC)n1.
What is the InChIKey of 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol?
The InChIKey is IPSAOGYYEIIEDP-YPXUMCKCSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-15-7-16(10-27)22(28-23-9-24(30-25(29-23)34-2)32-11-18(33)12-32)8-20(15)19-3-5-31(13-21(19)26)17-4-6-35-14-17/h7-10,17-19,21,27,33H,3-6,11-14H2,1-2H3,(H,28,29,30)/b27-10+.
What are the key properties of 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol?
1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol has a molecular weight of 484.58 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol is sourced from PubChem (CID 135276374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).