About [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
[3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 173133456) has the molecular formula C26H29FN6O4S
and a molecular weight of 540.62 g/mol. Its IUPAC name is [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate.
Molecular Properties
| Compound Name | [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate |
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| PubChem CID | 173133456 |
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| Molecular Formula | C26H29FN6O4S |
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| Molecular Weight | 540.62 g/mol |
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| Exact Mass | 540.20 |
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| IUPAC Name | [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate |
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| SMILES | C#CCN(c1cnc(N(CC)CC)nc1Nc1cccc(OC(=O)N(C)C)c1)S(=O)(=O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C26H29FN6O4S/c1-6-16-33(38(35,36)22-14-12-19(27)13-15-22)23-18-28-25(32(7-2)8-3)30-24(23)29-20-10-9-11-21(17-20)37-26(34)31(4)5/h1,9-15,17-18H,7-8,16H2,2-5H3,(H,28,29,30) |
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| InChIKey | SEKOYUFCRGUNID-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 107.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.62 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate (CID 173133456) is [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate is C#CCN(c1cnc(N(CC)CC)nc1Nc1cccc(OC(=O)N(C)C)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
The InChIKey is SEKOYUFCRGUNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4S/c1-6-16-33(38(35,36)22-14-12-19(27)13-15-22)23-18-28-25(32(7-2)8-3)30-24(23)29-20-10-9-11-21(17-20)37-26(34)31(4)5/h1,9-15,17-18H,7-8,16H2,2-5H3,(H,28,29,30).
What are the key properties of [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
[3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 540.62 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 173133456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).