About [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium
[4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium (PubChem CID 142229870) has the molecular formula C25H33N6O4S+
and a molecular weight of 513.64 g/mol. Its IUPAC name is [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium.
Molecular Properties
| Compound Name | [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium |
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| PubChem CID | 142229870 |
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| Molecular Formula | C25H33N6O4S+ |
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| Molecular Weight | 513.64 g/mol |
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| Exact Mass | 513.23 |
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| IUPAC Name | [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium |
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| SMILES | CO[N+](=O)c1ccc(S(=O)(=O)NCC2CCC(CNc3nc(N(C)C)c4ccccc4n3)CC2)cc1 |
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| InChI | InChI=1S/C25H33N6O4S/c1-30(2)24-22-6-4-5-7-23(22)28-25(29-24)26-16-18-8-10-19(11-9-18)17-27-36(33,34)21-14-12-20(13-15-21)31(32)35-3/h4-7,12-15,18-19,27H,8-11,16-17H2,1-3H3,(H,26,28,29)/q+1 |
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| InChIKey | QGFXGKAGUBHJRU-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 116.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.64 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium?
The IUPAC name of [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium (CID 142229870) is [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1ccc(S(=O)(=O)NCC2CCC(CNc3nc(N(C)C)c4ccccc4n3)CC2)cc1.
What is the InChIKey of [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium?
The InChIKey is QGFXGKAGUBHJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N6O4S/c1-30(2)24-22-6-4-5-7-23(22)28-25(29-24)26-16-18-8-10-19(11-9-18)17-27-36(33,34)21-14-12-20(13-15-21)31(32)35-3/h4-7,12-15,18-19,27H,8-11,16-17H2,1-3H3,(H,26,28,29)/q+1.
What are the key properties of [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium?
[4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium has a molecular weight of 513.64 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 142229870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).