About 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 59828445) has the molecular formula C27H31FN8O2S
and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide |
|---|
| PubChem CID | 59828445 |
|---|
| Molecular Formula | C27H31FN8O2S |
|---|
| Molecular Weight | 550.66 g/mol |
|---|
| Exact Mass | 550.23 |
|---|
| IUPAC Name | 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide |
|---|
| SMILES | Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N(C)C4CCN(Cc5cn[nH]c5)CC4)cc3)n2)ccc1F |
|---|
| InChI | InChI=1S/C27H31FN8O2S/c1-19-15-22(5-8-25(19)28)32-26-9-12-29-27(34-26)33-21-3-6-24(7-4-21)39(37,38)35(2)23-10-13-36(14-11-23)18-20-16-30-31-17-20/h3-9,12,15-17,23H,10-11,13-14,18H2,1-2H3,(H,30,31)(H2,29,32,33,34) |
|---|
| InChIKey | YEYAODNDVHAUQX-UHFFFAOYSA-N |
|---|
| XLogP | 4.42 |
|---|
| TPSA | 119.14 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 550.66 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide 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-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide (CID 59828445) is 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide is Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N(C)C4CCN(Cc5cn[nH]c5)CC4)cc3)n2)ccc1F.
What is the InChIKey of 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is YEYAODNDVHAUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2S/c1-19-15-22(5-8-25(19)28)32-26-9-12-29-27(34-26)33-21-3-6-24(7-4-21)39(37,38)35(2)23-10-13-36(14-11-23)18-20-16-30-31-17-20/h3-9,12,15-17,23H,10-11,13-14,18H2,1-2H3,(H,30,31)(H2,29,32,33,34).
What are the key properties of 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide?
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 550.66 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59828445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).