(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide

C22H25N9O5S — CID 122702610

IUPAC(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)ncnc2OC)cn1
InChIInChI=1S/C22H25N9O5S/c1-13(16-10-25-17(34-3)11-24-16)14(2)37(32,33)30-22-29-28-19(15-7-6-8-23-9-15)31(22)18-20(35-4)26-12-27-21(18)36-5/h6-14H,1-5H3,(H,29,30)/t13-,14-/m0/s1
InChIKeyUABVRCCKWDHUIF-KBPBESRZSA-N
MW527.57 g/mol
LogP1.87
Rot. Bonds10

About (2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (PubChem CID 122702610) has the molecular formula C22H25N9O5S and a molecular weight of 527.57 g/mol. Its IUPAC name is (2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
PubChem CID122702610
Molecular FormulaC22H25N9O5S
Molecular Weight527.57 g/mol
Exact Mass527.17
IUPAC Name(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)ncnc2OC)cn1
InChIInChI=1S/C22H25N9O5S/c1-13(16-10-25-17(34-3)11-24-16)14(2)37(32,33)30-22-29-28-19(15-7-6-8-23-9-15)31(22)18-20(35-4)26-12-27-21(18)36-5/h6-14H,1-5H3,(H,29,30)/t13-,14-/m0/s1
InChIKeyUABVRCCKWDHUIF-KBPBESRZSA-N
XLogP1.87
TPSA169.02 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 122701866
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 140771343
N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 140771221
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771243
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701337
(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 134533681
3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134541666
(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522819
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 134524124
(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134523023
(2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134543858
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 126603125

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (CID 122702610) is (2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccnc3)n2-c2c(OC)ncnc2OC)cn1.
What is the InChIKey of (2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The InChIKey is UABVRCCKWDHUIF-KBPBESRZSA-N. The full InChI is InChI=1S/C22H25N9O5S/c1-13(16-10-25-17(34-3)11-24-16)14(2)37(32,33)30-22-29-28-19(15-7-6-8-23-9-15)31(22)18-20(35-4)26-12-27-21(18)36-5/h6-14H,1-5H3,(H,29,30)/t13-,14-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide has a molecular weight of 527.57 g/mol, XLogP of 1.87, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122702610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).