5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

C22H26FN5O4S — CID 91318883

IUPAC5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESCOCCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C4CCOC(C)C4)[nH]3)n2)cc1
InChIInChI=1S/C22H26FN5O4S/c1-14-11-15(7-8-32-14)21-24-13-19(27-21)20-18(23)12-25-22(28-20)26-16-3-5-17(6-4-16)33(29,30)10-9-31-2/h3-6,12-15H,7-11H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyHRGMWPISOGLBDO-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.45
Rot. Bonds8

About 5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine (PubChem CID 91318883) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
PubChem CID91318883
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Name5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESCOCCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C4CCOC(C)C4)[nH]3)n2)cc1
InChIInChI=1S/C22H26FN5O4S/c1-14-11-15(7-8-32-14)21-24-13-19(27-21)20-18(23)12-25-22(28-20)26-16-3-5-17(6-4-16)33(29,30)10-9-31-2/h3-6,12-15H,7-11H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyHRGMWPISOGLBDO-UHFFFAOYSA-N
XLogP3.45
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 16665241
CID 16665243
CID 16665243
CID 16666111
CID 16666111
CID 16666186
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CID 16666188
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CID 16666264
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CID 16666268
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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine (CID 91318883) is 5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine is COCCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C4CCOC(C)C4)[nH]3)n2)cc1.
What is the InChIKey of 5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The InChIKey is HRGMWPISOGLBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-14-11-15(7-8-32-14)21-24-13-19(27-21)20-18(23)12-25-22(28-20)26-16-3-5-17(6-4-16)33(29,30)10-9-31-2/h3-6,12-15H,7-11H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of 5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine has a molecular weight of 475.55 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-(2-methoxyethylsulfonyl)phenyl]-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 91318883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).