About [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 71515672) has the molecular formula C26H21F2N5O2S
and a molecular weight of 505.55 g/mol. Its IUPAC name is [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
Molecular Properties
| Compound Name | [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide |
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| PubChem CID | 71515672 |
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| Molecular Formula | C26H21F2N5O2S |
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| Molecular Weight | 505.55 g/mol |
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| Exact Mass | 505.14 |
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| IUPAC Name | [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide |
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| SMILES | CS(=O)(Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1)=NC#N |
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| InChI | InChI=1S/C26H21F2N5O2S/c1-36(34,31-17-29)16-19-8-5-9-21(12-19)32-26-30-14-23(28)25(33-26)22-11-10-20(27)13-24(22)35-15-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H,30,32,33) |
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| InChIKey | UVKYPTPDMYIXMG-UHFFFAOYSA-N |
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| XLogP | 5.82 |
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| TPSA | 100.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.55 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 71515672) is [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1)=NC#N.
What is the InChIKey of [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is UVKYPTPDMYIXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O2S/c1-36(34,31-17-29)16-19-8-5-9-21(12-19)32-26-30-14-23(28)25(33-26)22-11-10-20(27)13-24(22)35-15-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H,30,32,33).
What are the key properties of [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 505.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 71515672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).