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

C22H26FN5O3S — CID 16666269

IUPAC5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3ccc(S(=O)(=O)C(C)C)cc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C22H26FN5O3S/c1-14(2)32(29,30)18-6-4-16(5-7-18)26-22-25-12-19(23)21(27-22)20-13-24-15(3)28(20)17-8-10-31-11-9-17/h4-7,12-14,17H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyKVUCXDUGBPIVIY-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.06
Rot. Bonds6

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

5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 16666269) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine
PubChem CID16666269
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Name5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3ccc(S(=O)(=O)C(C)C)cc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C22H26FN5O3S/c1-14(2)32(29,30)18-6-4-16(5-7-18)26-22-25-12-19(23)21(27-22)20-13-24-15(3)28(20)17-8-10-31-11-9-17/h4-7,12-14,17H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyKVUCXDUGBPIVIY-UHFFFAOYSA-N
XLogP4.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.06
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-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine (CID 16666269) is 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine is Cc1ncc(-c2nc(Nc3ccc(S(=O)(=O)C(C)C)cc3)ncc2F)n1C1CCOCC1.
What is the InChIKey of 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is KVUCXDUGBPIVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-14(2)32(29,30)18-6-4-16(5-7-18)26-22-25-12-19(23)21(27-22)20-13-24-15(3)28(20)17-8-10-31-11-9-17/h4-7,12-14,17H,8-11H2,1-3H3,(H,25,26,27).
What are the key properties of 5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine?
5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 459.55 g/mol, XLogP of 4.06, 6 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-(4-propan-2-ylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 16666269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).