About 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 165112341) has the molecular formula C22H27FN8O3
and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide |
|---|
| PubChem CID | 165112341 |
|---|
| Molecular Formula | C22H27FN8O3 |
|---|
| Molecular Weight | 470.51 g/mol |
|---|
| Exact Mass | 470.22 |
|---|
| IUPAC Name | 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide |
|---|
| SMILES | COc1cccc(F)c1CNc1nc(Nc2cnn(CCN3CCOCC3)c2)ncc1C(N)=O |
|---|
| InChI | InChI=1S/C22H27FN8O3/c1-33-19-4-2-3-18(23)16(19)12-25-21-17(20(24)32)13-26-22(29-21)28-15-11-27-31(14-15)6-5-30-7-9-34-10-8-30/h2-4,11,13-14H,5-10,12H2,1H3,(H2,24,32)(H2,25,26,28,29) |
|---|
| InChIKey | AOOQVVONCAGHIL-UHFFFAOYSA-N |
|---|
| XLogP | 1.61 |
|---|
| TPSA | 132.45 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 470.51 |
| LogP ≤ 5 | 1.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide 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-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 165112341) is 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is COc1cccc(F)c1CNc1nc(Nc2cnn(CCN3CCOCC3)c2)ncc1C(N)=O.
What is the InChIKey of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is AOOQVVONCAGHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O3/c1-33-19-4-2-3-18(23)16(19)12-25-21-17(20(24)32)13-26-22(29-21)28-15-11-27-31(14-15)6-5-30-7-9-34-10-8-30/h2-4,11,13-14H,5-10,12H2,1H3,(H2,24,32)(H2,25,26,28,29).
What are the key properties of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).