2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine

C25H27FN6O6S — CID 159461139

IUPAC2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine
SMILESCOc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C25H27FN6O6S/c1-15(23(38-5)24-27-12-16(26)13-28-24)39(33,34)14-20-30-31-25(17-8-6-11-21(29-17)37-4)32(20)22-18(35-2)9-7-10-19(22)36-3/h6-13,15,23H,14H2,1-5H3/t15-,23-/m0/s1
InChIKeyLUPJLEXYHQGBEY-WNSKOXEYSA-N
MW558.59 g/mol
LogP2.98
Rot. Bonds11

About 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine

2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine (PubChem CID 159461139) has the molecular formula C25H27FN6O6S and a molecular weight of 558.59 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine
PubChem CID159461139
Molecular FormulaC25H27FN6O6S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Name2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine
SMILESCOc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C25H27FN6O6S/c1-15(23(38-5)24-27-12-16(26)13-28-24)39(33,34)14-20-30-31-25(17-8-6-11-21(29-17)37-4)32(20)22-18(35-2)9-7-10-19(22)36-3/h6-13,15,23H,14H2,1-5H3/t15-,23-/m0/s1
InChIKeyLUPJLEXYHQGBEY-WNSKOXEYSA-N
XLogP2.98
TPSA140.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine with MolForge

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Related Compounds

2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 157333897
2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
CID 152934537
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 149361448
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
CID 159174105
2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 147427518
(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol
CID 157441706
2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)
CID 159624570
2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1S,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine
CID 159624574
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrazine
CID 158841651
(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol
CID 158101779
4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile
CID 159973319
5-chloro-2-[(1R,2S)-2-[[4-[2-(4-fluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine
CID 157093718

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine?
The IUPAC name of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine (CID 159461139) is 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine?
The canonical SMILES for 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine is COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine?
The InChIKey is LUPJLEXYHQGBEY-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H27FN6O6S/c1-15(23(38-5)24-27-12-16(26)13-28-24)39(33,34)14-20-30-31-25(17-8-6-11-21(29-17)37-4)32(20)22-18(35-2)9-7-10-19(22)36-3/h6-13,15,23H,14H2,1-5H3/t15-,23-/m0/s1.
What are the key properties of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine?
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine has a molecular weight of 558.59 g/mol, XLogP of 2.98, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine is sourced from PubChem (CID 159461139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).