About (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one (PubChem CID 170326533) has the molecular formula C20H20N10O2
and a molecular weight of 432.45 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one |
|---|
| PubChem CID | 170326533 |
|---|
| Molecular Formula | C20H20N10O2 |
|---|
| Molecular Weight | 432.45 g/mol |
|---|
| Exact Mass | 432.18 |
|---|
| IUPAC Name | (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one |
|---|
| SMILES | CN1CC[C@@](O)(c2cn(-c3cccc(-c4ccnc(Nc5ccn(C)n5)n4)n3)nn2)C1=O |
|---|
| InChI | InChI=1S/C20H20N10O2/c1-28-11-8-20(32,18(28)31)15-12-30(27-25-15)17-5-3-4-13(22-17)14-6-9-21-19(23-14)24-16-7-10-29(2)26-16/h3-7,9-10,12,32H,8,11H2,1-2H3,(H,21,23,24,26)/t20-/m1/s1 |
|---|
| InChIKey | UKBMWBXYBPJIRD-HXUWFJFHSA-N |
|---|
| XLogP | 0.65 |
|---|
| TPSA | 139.77 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 432.45 |
| LogP ≤ 5 | 0.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-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 (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one (CID 170326533) is (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cn(-c3cccc(-c4ccnc(Nc5ccn(C)n5)n4)n3)nn2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The InChIKey is UKBMWBXYBPJIRD-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N10O2/c1-28-11-8-20(32,18(28)31)15-12-30(27-25-15)17-5-3-4-13(22-17)14-6-9-21-19(23-14)24-16-7-10-29(2)26-16/h3-7,9-10,12,32H,8,11H2,1-2H3,(H,21,23,24,26)/t20-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one has a molecular weight of 432.45 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 170326533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).