5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine

C22H23FN4O3S — CID 142712728

IUPAC5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CC(COc3ccc(-c4ccc(S(C)(=O)=O)nc4)cc3F)C2)nc1
InChIInChI=1S/C22H23FN4O3S/c1-3-15-9-25-22(26-10-15)27-12-16(13-27)14-30-20-6-4-17(8-19(20)23)18-5-7-21(24-11-18)31(2,28)29/h4-11,16H,3,12-14H2,1-2H3
InChIKeyQPNZMWQXSMAZCR-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.16
Rot. Bonds7

About 5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine

5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine (PubChem CID 142712728) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine
PubChem CID142712728
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CC(COc3ccc(-c4ccc(S(C)(=O)=O)nc4)cc3F)C2)nc1
InChIInChI=1S/C22H23FN4O3S/c1-3-15-9-25-22(26-10-15)27-12-16(13-27)14-30-20-6-4-17(8-19(20)23)18-5-7-21(24-11-18)31(2,28)29/h4-11,16H,3,12-14H2,1-2H3
InChIKeyQPNZMWQXSMAZCR-UHFFFAOYSA-N
XLogP3.16
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
CID 66837635
2-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-5-(6-methylsulfonyl-3-pyridinyl)-1,3-thiazole
CID 71657148
6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509630
(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 66837575
4-[4-[3-fluoro-4-[[1-(5-propylpyrimidin-2-yl)azetidin-3-yl]methoxy]phenyl]phenyl]sulfonylmorpholine
CID 142712803
2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44609177
2-[4-[[2,6-difluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 91114165
5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine
CID 135370437
2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine
CID 71556526
2-[4-[[2,6-difluoro-4-[6-(nitrosomethyl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 143925102
sodium;5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid;hydride
CID 173054386
2-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-1,3-benzoxazole
CID 142712783

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine (CID 142712728) is 5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine is CCc1cnc(N2CC(COc3ccc(-c4ccc(S(C)(=O)=O)nc4)cc3F)C2)nc1.
What is the InChIKey of 5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine?
The InChIKey is QPNZMWQXSMAZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-3-15-9-25-22(26-10-15)27-12-16(13-27)14-30-20-6-4-17(8-19(20)23)18-5-7-21(24-11-18)31(2,28)29/h4-11,16H,3,12-14H2,1-2H3.
What are the key properties of 5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine?
5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine has a molecular weight of 442.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine is sourced from PubChem (CID 142712728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).