(2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

C25H26N8O4S — CID 122702464

IUPAC(2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C#N)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C25H26N8O4S/c1-15-9-19(14-27-11-15)24-30-31-25(33(24)22-20(36-4)7-6-8-21(22)37-5)32-38(34,35)17(3)16(2)23-28-12-18(10-26)13-29-23/h6-9,11-14,16-17H,1-5H3,(H,31,32)/t16-,17-/m0/s1
InChIKeyQYOWQVWGJLJSGE-IRXDYDNUSA-N
MW534.60 g/mol
LogP3.25
Rot. Bonds9

About (2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 122702464) has the molecular formula C25H26N8O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is (2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
PubChem CID122702464
Molecular FormulaC25H26N8O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC Name(2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C#N)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C25H26N8O4S/c1-15-9-19(14-27-11-15)24-30-31-25(33(24)22-20(36-4)7-6-8-21(22)37-5)32-38(34,35)17(3)16(2)23-28-12-18(10-26)13-29-23/h6-9,11-14,16-17H,1-5H3,(H,31,32)/t16-,17-/m0/s1
InChIKeyQYOWQVWGJLJSGE-IRXDYDNUSA-N
XLogP3.25
TPSA157.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701400
(2S,3R)-N-[4-(2-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 122701889
N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771320
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701175
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 140771240
(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
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
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702386
N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134523095
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 138719382
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122701949
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(4-methylpyrazol-1-yl)butane-2-sulfonamide
CID 122701364

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The IUPAC name of (2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 122702464) is (2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C#N)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of (2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The InChIKey is QYOWQVWGJLJSGE-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H26N8O4S/c1-15-9-19(14-27-11-15)24-30-31-25(33(24)22-20(36-4)7-6-8-21(22)37-5)32-38(34,35)17(3)16(2)23-28-12-18(10-26)13-29-23/h6-9,11-14,16-17H,1-5H3,(H,31,32)/t16-,17-/m0/s1.
What are the key properties of (2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
(2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 534.60 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 122702464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).