5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine

C20H22FN5O3S — CID 91448264

IUPAC5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCC1CC(c2ncc(-c3nc(Nc4cccc(S(C)(=O)=O)c4)ncc3F)[nH]2)CCO1
InChIInChI=1S/C20H22FN5O3S/c1-12-8-13(6-7-29-12)19-22-11-17(25-19)18-16(21)10-23-20(26-18)24-14-4-3-5-15(9-14)30(2,27)28/h3-5,9-13H,6-8H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyHPKFBDNGFFQTIY-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.44
Rot. Bonds5

About 5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine

5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 91448264) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID91448264
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCC1CC(c2ncc(-c3nc(Nc4cccc(S(C)(=O)=O)c4)ncc3F)[nH]2)CCO1
InChIInChI=1S/C20H22FN5O3S/c1-12-8-13(6-7-29-12)19-22-11-17(25-19)18-16(21)10-23-20(26-18)24-14-4-3-5-15(9-14)30(2,27)28/h3-5,9-13H,6-8H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyHPKFBDNGFFQTIY-UHFFFAOYSA-N
XLogP3.44
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine (CID 91448264) is 5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine is CC1CC(c2ncc(-c3nc(Nc4cccc(S(C)(=O)=O)c4)ncc3F)[nH]2)CCO1.
What is the InChIKey of 5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is HPKFBDNGFFQTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-12-8-13(6-7-29-12)19-22-11-17(25-19)18-16(21)10-23-20(26-18)24-14-4-3-5-15(9-14)30(2,27)28/h3-5,9-13H,6-8H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of 5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine?
5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 431.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]-N-(3-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 91448264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).