(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

C19H26N8O5S — CID 134533681

IUPAC(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
SMILESCOCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)cn2)n1-c1c(OC)ncnc1OC
InChIInChI=1S/C19H26N8O5S/c1-11-7-21-14(8-20-11)12(2)13(3)33(28,29)26-19-25-24-15(9-30-4)27(19)16-17(31-5)22-10-23-18(16)32-6/h7-8,10,12-13H,9H2,1-6H3,(H,25,26)/t12-,13-/m0/s1
InChIKeyYFWNWWXQUBQHPV-STQMWFEESA-N
MW478.54 g/mol
LogP1.25
Rot. Bonds10

About (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

(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 (PubChem CID 134533681) has the molecular formula C19H26N8O5S and a molecular weight of 478.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134533681
Molecular FormulaC19H26N8O5S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC Name(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
SMILESCOCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)cn2)n1-c1c(OC)ncnc1OC
InChIInChI=1S/C19H26N8O5S/c1-11-7-21-14(8-20-11)12(2)13(3)33(28,29)26-19-25-24-15(9-30-4)27(19)16-17(31-5)22-10-23-18(16)32-6/h7-8,10,12-13H,9H2,1-6H3,(H,25,26)/t12-,13-/m0/s1
InChIKeyYFWNWWXQUBQHPV-STQMWFEESA-N
XLogP1.25
TPSA156.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

(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
(1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 139508994
(2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 155052351
(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
N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 134542364
N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 139508979
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
(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)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536768
(1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139508997
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536754
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 134532083

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)cn2)n1-c1c(OC)ncnc1OC.
What is the InChIKey of (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?
The InChIKey is YFWNWWXQUBQHPV-STQMWFEESA-N. The full InChI is InChI=1S/C19H26N8O5S/c1-11-7-21-14(8-20-11)12(2)13(3)33(28,29)26-19-25-24-15(9-30-4)27(19)16-17(31-5)22-10-23-18(16)32-6/h7-8,10,12-13H,9H2,1-6H3,(H,25,26)/t12-,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.54 g/mol, XLogP of 1.25, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134533681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).