5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine

C20H22FN5O3S — CID 16665243

IUPAC5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C20H22FN5O3S/c1-13-22-12-18(26(13)15-6-8-29-9-7-15)19-17(21)11-23-20(25-19)24-14-4-3-5-16(10-14)30(2,27)28/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,24,25)
InChIKeyNKUSYFSASQRKSW-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.29
Rot. Bonds5

About 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine

5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 16665243) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID16665243
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C20H22FN5O3S/c1-13-22-12-18(26(13)15-6-8-29-9-7-15)19-17(21)11-23-20(25-19)24-14-4-3-5-16(10-14)30(2,27)28/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,24,25)
InChIKeyNKUSYFSASQRKSW-UHFFFAOYSA-N
XLogP3.29
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine (CID 16665243) is 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine is Cc1ncc(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2F)n1C1CCOCC1.
What is the InChIKey of 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is NKUSYFSASQRKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-13-22-12-18(26(13)15-6-8-29-9-7-15)19-17(21)11-23-20(25-19)24-14-4-3-5-16(10-14)30(2,27)28/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,24,25).
What are the key properties of 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine?
5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 431.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 16665243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).