About 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol (PubChem CID 153393482) has the molecular formula C26H25F3N6O2
and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol.
Molecular Properties
| Compound Name | 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol |
|---|
| PubChem CID | 153393482 |
|---|
| Molecular Formula | C26H25F3N6O2 |
|---|
| Molecular Weight | 510.52 g/mol |
|---|
| Exact Mass | 510.20 |
|---|
| IUPAC Name | 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol |
|---|
| SMILES | Cc1cc(-c2c(OCC(O)CN(C)c3ccccn3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1 |
|---|
| InChI | InChI=1S/C26H25F3N6O2/c1-15-11-17(12-20(32-15)24(28)29)22-23(16-6-8-18(27)9-7-16)33-26(30)34-25(22)37-14-19(36)13-35(2)21-5-3-4-10-31-21/h3-12,19,24,36H,13-14H2,1-2H3,(H2,30,33,34) |
|---|
| InChIKey | GXURIRPVHBMHCA-UHFFFAOYSA-N |
|---|
| XLogP | 4.44 |
|---|
| TPSA | 110.28 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 510.52 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-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-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol (CID 153393482) is 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol is Cc1cc(-c2c(OCC(O)CN(C)c3ccccn3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol?
The InChIKey is GXURIRPVHBMHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-15-11-17(12-20(32-15)24(28)29)22-23(16-6-8-18(27)9-7-16)33-26(30)34-25(22)37-14-19(36)13-35(2)21-5-3-4-10-31-21/h3-12,19,24,36H,13-14H2,1-2H3,(H2,30,33,34).
What are the key properties of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol?
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol has a molecular weight of 510.52 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-[methyl(pyridin-2-yl)amino]propan-2-ol is sourced from PubChem (CID 153393482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).