About (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide
(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 121302691) has the molecular formula C31H28N8O3S
and a molecular weight of 592.69 g/mol. Its IUPAC name is (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide |
|---|
| PubChem CID | 121302691 |
|---|
| Molecular Formula | C31H28N8O3S |
|---|
| Molecular Weight | 592.69 g/mol |
|---|
| Exact Mass | 592.20 |
|---|
| IUPAC Name | (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide |
|---|
| SMILES | CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1 |
|---|
| InChI | InChI=1S/C31H28N8O3S/c1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28/h3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37)/b11-6+ |
|---|
| InChIKey | BVHFTJVSCXCBTK-IZZDOVSWSA-N |
|---|
| XLogP | 5.10 |
|---|
| TPSA | 155.90 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 592.69 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide 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 (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 121302691) is (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.
What is the InChIKey of (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is BVHFTJVSCXCBTK-IZZDOVSWSA-N. The full InChI is InChI=1S/C31H28N8O3S/c1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28/h3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37)/b11-6+.
What are the key properties of (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 592.69 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 121302691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).