About (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide
(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 90102417) has the molecular formula C30H28ClN7O3S
and a molecular weight of 602.12 g/mol. Its IUPAC name is (E)-N-[4-[[3-[[5-chloro-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-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide |
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| PubChem CID | 90102417 |
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| Molecular Formula | C30H28ClN7O3S |
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| Molecular Weight | 602.12 g/mol |
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| Exact Mass | 601.17 |
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| IUPAC Name | (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide |
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| SMILES | CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1 |
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| InChI | InChI=1S/C30H28ClN7O3S/c1-38(2)16-6-11-28(39)34-20-12-14-23(15-13-20)42(40,41)37-22-8-5-7-21(17-22)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-15,17-19,32,37H,16H2,1-2H3,(H,34,39)(H,33,35,36)/b11-6+ |
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| InChIKey | YBVSJBLXFZBKSU-IZZDOVSWSA-N |
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| XLogP | 5.88 |
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| TPSA | 132.11 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.12 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[4-[[3-[[5-chloro-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-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 90102417) is (E)-N-[4-[[3-[[5-chloro-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-chloro-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-chloro-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(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.
What is the InChIKey of (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is YBVSJBLXFZBKSU-IZZDOVSWSA-N. The full InChI is InChI=1S/C30H28ClN7O3S/c1-38(2)16-6-11-28(39)34-20-12-14-23(15-13-20)42(40,41)37-22-8-5-7-21(17-22)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-15,17-19,32,37H,16H2,1-2H3,(H,34,39)(H,33,35,36)/b11-6+.
What are the key properties of (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 602.12 g/mol, XLogP of 5.88, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 90102417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).