About 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide (PubChem CID 59828378) has the molecular formula C28H32FN7O2S
and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide |
|---|
| PubChem CID | 59828378 |
|---|
| Molecular Formula | C28H32FN7O2S |
|---|
| Molecular Weight | 549.68 g/mol |
|---|
| Exact Mass | 549.23 |
|---|
| IUPAC Name | 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide |
|---|
| SMILES | CN1CCC(N(Cc2cccn2C)S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1 |
|---|
| InChI | InChI=1S/C28H32FN7O2S/c1-34-18-14-24(15-19-34)36(20-25-4-3-17-35(25)2)39(37,38)26-11-9-23(10-12-26)32-28-30-16-13-27(33-28)31-22-7-5-21(29)6-8-22/h3-13,16-17,24H,14-15,18-20H2,1-2H3,(H2,30,31,32,33) |
|---|
| InChIKey | FVGJICAHTTYQHE-UHFFFAOYSA-N |
|---|
| XLogP | 4.73 |
|---|
| TPSA | 95.39 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 549.68 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]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-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide (CID 59828378) is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide is CN1CCC(N(Cc2cccn2C)S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The InChIKey is FVGJICAHTTYQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2S/c1-34-18-14-24(15-19-34)36(20-25-4-3-17-35(25)2)39(37,38)26-11-9-23(10-12-26)32-28-30-16-13-27(33-28)31-22-7-5-21(29)6-8-22/h3-13,16-17,24H,14-15,18-20H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide has a molecular weight of 549.68 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 59828378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).