2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine

C28H34N6O6S — CID 157266495

IUPAC2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine
SMILESCOc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)nc1
InChIInChI=1S/C28H34N6O6S/c1-17(2)40-26(27-30-14-21(37-5)15-31-27)19(4)41(35,36)16-24-32-33-28(20-11-18(3)12-29-13-20)34(24)25-22(38-6)9-8-10-23(25)39-7/h8-15,17,19,26H,16H2,1-7H3/t19-,26+/m0/s1
InChIKeyRVGJPSVOWNRAFO-AFMDSPMNSA-N
MW582.68 g/mol
LogP3.92
Rot. Bonds12

About 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine

2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine (PubChem CID 157266495) has the molecular formula C28H34N6O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine
PubChem CID157266495
Molecular FormulaC28H34N6O6S
Molecular Weight582.68 g/mol
Exact Mass582.23
IUPAC Name2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine
SMILESCOc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)nc1
InChIInChI=1S/C28H34N6O6S/c1-17(2)40-26(27-30-14-21(37-5)15-31-27)19(4)41(35,36)16-24-32-33-28(20-11-18(3)12-29-13-20)34(24)25-22(38-6)9-8-10-23(25)39-7/h8-15,17,19,26H,16H2,1-7H3/t19-,26+/m0/s1
InChIKeyRVGJPSVOWNRAFO-AFMDSPMNSA-N
XLogP3.92
TPSA140.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine
CID 158584052
2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 159354939
2-[(1R,2S)-2-[[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
CID 146818893
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrazine
CID 158499110
2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 149466450
(2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol
CID 160688952
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine
CID 158558045
1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-one;1-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-one
CID 158236718
(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol
CID 162179136
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701701
4,6-dimethoxy-5-[3-[[(1S,2S)-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]pyrimidine
CID 147399002
2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine
CID 146401536

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine?
The IUPAC name of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine (CID 157266495) is 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine.
What is the SMILES notation for 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine?
The canonical SMILES for 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine is COc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)nc1.
What is the InChIKey of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine?
The InChIKey is RVGJPSVOWNRAFO-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H34N6O6S/c1-17(2)40-26(27-30-14-21(37-5)15-31-27)19(4)41(35,36)16-24-32-33-28(20-11-18(3)12-29-13-20)34(24)25-22(38-6)9-8-10-23(25)39-7/h8-15,17,19,26H,16H2,1-7H3/t19-,26+/m0/s1.
What are the key properties of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine?
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine has a molecular weight of 582.68 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine is sourced from PubChem (CID 157266495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).