About N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118249422) has the molecular formula C22H14ClF2N7O2S
and a molecular weight of 513.92 g/mol. Its IUPAC name is N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
|---|
| PubChem CID | 118249422 |
|---|
| Molecular Formula | C22H14ClF2N7O2S |
|---|
| Molecular Weight | 513.92 g/mol |
|---|
| Exact Mass | 513.06 |
|---|
| IUPAC Name | N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
|---|
| SMILES | Cc1c(-c2ccnc(Nc3ncc(C#N)cn3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F |
|---|
| InChI | InChI=1S/C22H14ClF2N7O2S/c1-12-16(14-4-5-27-19(6-14)31-22-29-9-13(8-26)10-30-22)11-28-21(23)20(12)32-35(33,34)18-3-2-15(24)7-17(18)25/h2-7,9-11,32H,1H3,(H,27,29,30,31) |
|---|
| InChIKey | GNHHFDKXULIPFU-UHFFFAOYSA-N |
|---|
| XLogP | 4.59 |
|---|
| TPSA | 133.55 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 513.92 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide 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 N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118249422) is N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1c(-c2ccnc(Nc3ncc(C#N)cn3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is GNHHFDKXULIPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N7O2S/c1-12-16(14-4-5-27-19(6-14)31-22-29-9-13(8-26)10-30-22)11-28-21(23)20(12)32-35(33,34)18-3-2-15(24)7-17(18)25/h2-7,9-11,32H,1H3,(H,27,29,30,31).
What are the key properties of N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 513.92 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[2-[(5-cyanopyrimidin-2-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118249422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).