About N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 142497236) has the molecular formula C28H36ClN7O3S
and a molecular weight of 586.16 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide |
|---|
| PubChem CID | 142497236 |
|---|
| Molecular Formula | C28H36ClN7O3S |
|---|
| Molecular Weight | 586.16 g/mol |
|---|
| Exact Mass | 585.23 |
|---|
| IUPAC Name | N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide |
|---|
| SMILES | COc1cc(C2CCN(C3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 |
|---|
| InChI | InChI=1S/C28H36ClN7O3S/c1-39-26-17-20(19-11-15-36(16-12-19)21-9-13-30-14-10-21)7-8-25(26)33-28-31-18-22(29)27(34-28)32-23-5-3-4-6-24(23)35-40(2,37)38/h3-8,17-19,21,30,35H,9-16H2,1-2H3,(H2,31,32,33,34) |
|---|
| InChIKey | DTZKMEPLXTWROE-UHFFFAOYSA-N |
|---|
| XLogP | 4.93 |
|---|
| TPSA | 120.51 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 586.16 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide 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-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 142497236) is N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(C2CCN(C3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is DTZKMEPLXTWROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3S/c1-39-26-17-20(19-11-15-36(16-12-19)21-9-13-30-14-10-21)7-8-25(26)33-28-31-18-22(29)27(34-28)32-23-5-3-4-6-24(23)35-40(2,37)38/h3-8,17-19,21,30,35H,9-16H2,1-2H3,(H2,31,32,33,34).
What are the key properties of N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 586.16 g/mol, XLogP of 4.93, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[2-methoxy-4-(1-piperidin-4-ylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 142497236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).