1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one

C22H22FN3O3S — CID 90313235

IUPAC1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H22FN3O3S/c1-22(2,3)20(27)13-30(28,29)19-7-5-4-6-17(19)14-8-9-16(18(23)10-14)15-11-25-21(24)26-12-15/h4-12H,13H2,1-3H3,(H2,24,25,26)
InChIKeyFAOCHKCVWUJUFG-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.92
Rot. Bonds5

About 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one

1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one (PubChem CID 90313235) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one
PubChem CID90313235
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H22FN3O3S/c1-22(2,3)20(27)13-30(28,29)19-7-5-4-6-17(19)14-8-9-16(18(23)10-14)15-11-25-21(24)26-12-15/h4-12H,13H2,1-3H3,(H2,24,25,26)
InChIKeyFAOCHKCVWUJUFG-UHFFFAOYSA-N
XLogP3.92
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one (CID 90313235) is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one?
The InChIKey is FAOCHKCVWUJUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-22(2,3)20(27)13-30(28,29)19-7-5-4-6-17(19)14-8-9-16(18(23)10-14)15-11-25-21(24)26-12-15/h4-12H,13H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one?
1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one has a molecular weight of 427.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 90313235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).