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

C21H24ClN9O4S — CID 134541666

IUPAC3-(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
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2ccc(Cl)cn2)nnc1-c1cnn(C)c1
InChIInChI=1S/C21H24ClN9O4S/c1-12(16-7-6-15(22)9-23-16)13(2)36(32,33)29-21-28-27-18(14-8-26-30(3)10-14)31(21)17-19(34-4)24-11-25-20(17)35-5/h6-13H,1-5H3,(H,28,29)
InChIKeyWSMBKMXEGWRJNQ-UHFFFAOYSA-N
MW534.00 g/mol
LogP2.46
Rot. Bonds9

About 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

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 (PubChem CID 134541666) has the molecular formula C21H24ClN9O4S and a molecular weight of 534.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID134541666
Molecular FormulaC21H24ClN9O4S
Molecular Weight534.00 g/mol
Exact Mass533.14
IUPAC Name3-(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
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2ccc(Cl)cn2)nnc1-c1cnn(C)c1
InChIInChI=1S/C21H24ClN9O4S/c1-12(16-7-6-15(22)9-23-16)13(2)36(32,33)29-21-28-27-18(14-8-26-30(3)10-14)31(21)17-19(34-4)24-11-25-20(17)35-5/h6-13H,1-5H3,(H,28,29)
InChIKeyWSMBKMXEGWRJNQ-UHFFFAOYSA-N
XLogP2.46
TPSA151.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

(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
(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
5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 158917540
(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-[5-(3-chlorophenyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134523096
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139463046
(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
(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
1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509058
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
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134536862
1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134541739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2ccc(Cl)cn2)nnc1-c1cnn(C)c1.
What is the InChIKey of 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?
The InChIKey is WSMBKMXEGWRJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN9O4S/c1-12(16-7-6-15(22)9-23-16)13(2)36(32,33)29-21-28-27-18(14-8-26-30(3)10-14)31(21)17-19(34-4)24-11-25-20(17)35-5/h6-13H,1-5H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 534.00 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134541666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).