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

C48H50F2N12O10S2 — CID 158154513

IUPAC2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
SMILESCOc1cc(-c2nnc(CS(=O)(=O)C(C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)ccn1.COc1cc(-c2nnc(CS(=O)(=O)C(C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)ccn1
InChIInChI=1S/2C24H25FN6O5S/c2*1-15(10-20-27-12-17(25)13-28-20)37(32,33)14-21-29-30-24(16-8-9-26-22(11-16)36-4)31(21)23-18(34-2)6-5-7-19(23)35-3/h2*5-9,11-13,15H,10,14H2,1-4H3
InChIKeyFVNAYQGVLCYMJQ-UHFFFAOYSA-N
MW1057.13 g/mol
LogP5.66
Rot. Bonds20

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

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (PubChem CID 158154513) has the molecular formula C48H50F2N12O10S2 and a molecular weight of 1057.13 g/mol. Its IUPAC name is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
PubChem CID158154513
Molecular FormulaC48H50F2N12O10S2
Molecular Weight1057.13 g/mol
Exact Mass1056.32
IUPAC Name2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
SMILESCOc1cc(-c2nnc(CS(=O)(=O)C(C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)ccn1.COc1cc(-c2nnc(CS(=O)(=O)C(C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)ccn1
InChIInChI=1S/2C24H25FN6O5S/c2*1-15(10-20-27-12-17(25)13-28-20)37(32,33)14-21-29-30-24(16-8-9-26-22(11-16)36-4)31(21)23-18(34-2)6-5-7-19(23)35-3/h2*5-9,11-13,15H,10,14H2,1-4H3
InChIKeyFVNAYQGVLCYMJQ-UHFFFAOYSA-N
XLogP5.66
TPSA262.42 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.13
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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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-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-1,3-oxazole;2-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 157052890
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 147353729
2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 160998770
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 162264059
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane
CID 158748549
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 158371522
6-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N,N-dimethylpyridine-2-carboxamide
CID 146919611
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701582
5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 159881620
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701403
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
The IUPAC name of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (CID 158154513) is 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
The canonical SMILES for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is COc1cc(-c2nnc(CS(=O)(=O)C(C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)ccn1.COc1cc(-c2nnc(CS(=O)(=O)C(C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)ccn1.
What is the InChIKey of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
The InChIKey is FVNAYQGVLCYMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25FN6O5S/c2*1-15(10-20-27-12-17(25)13-28-20)37(32,33)14-21-29-30-24(16-8-9-26-22(11-16)36-4)31(21)23-18(34-2)6-5-7-19(23)35-3/h2*5-9,11-13,15H,10,14H2,1-4H3.
What are the key properties of 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine has a molecular weight of 1057.13 g/mol, XLogP of 5.66, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is sourced from PubChem (CID 158154513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).