6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane

C19H23FN4O4S — CID 172893906

IUPAC6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCCc1ncnc(N2CC3CC(C2)N3S(=O)(=O)c2cc(OC)ccc2OC)c1F
InChIInChI=1S/C19H23FN4O4S/c1-4-15-18(20)19(22-11-21-15)23-9-12-7-13(10-23)24(12)29(25,26)17-8-14(27-2)5-6-16(17)28-3/h5-6,8,11-13H,4,7,9-10H2,1-3H3
InChIKeyXOEZYIPUJFGKJN-UHFFFAOYSA-N
MW422.48 g/mol
LogP1.85
Rot. Bonds6

About 6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane

6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172893906) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172893906
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCCc1ncnc(N2CC3CC(C2)N3S(=O)(=O)c2cc(OC)ccc2OC)c1F
InChIInChI=1S/C19H23FN4O4S/c1-4-15-18(20)19(22-11-21-15)23-9-12-7-13(10-23)24(12)29(25,26)17-8-14(27-2)5-6-16(17)28-3/h5-6,8,11-13H,4,7,9-10H2,1-3H3
InChIKeyXOEZYIPUJFGKJN-UHFFFAOYSA-N
XLogP1.85
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine
CID 155799590
13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610509
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156610032
[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434880
1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 42473952
12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156609976
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 35881835
N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 156610220
3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245629
(3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 139014297

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane (CID 172893906) is 6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane is CCc1ncnc(N2CC3CC(C2)N3S(=O)(=O)c2cc(OC)ccc2OC)c1F.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is XOEZYIPUJFGKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-4-15-18(20)19(22-11-21-15)23-9-12-7-13(10-23)24(12)29(25,26)17-8-14(27-2)5-6-16(17)28-3/h5-6,8,11-13H,4,7,9-10H2,1-3H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 422.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172893906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).