1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide

C24H26ClN7O4S — CID 145191512

IUPAC1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C24H26ClN7O4S/c1-14-9-16(11-26-10-14)23-29-30-24(32(23)20-18(34-3)7-6-8-19(20)35-4)31-37(33)15(2)21(36-5)22-27-12-17(25)13-28-22/h6-13,15,21H,1-5H3,(H,30,31)
InChIKeyOVJXXUMPPFSSBG-UHFFFAOYSA-N
MW544.04 g/mol
LogP3.95
Rot. Bonds10

About 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide (PubChem CID 145191512) has the molecular formula C24H26ClN7O4S and a molecular weight of 544.04 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
PubChem CID145191512
Molecular FormulaC24H26ClN7O4S
Molecular Weight544.04 g/mol
Exact Mass543.15
IUPAC Name1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C24H26ClN7O4S/c1-14-9-16(11-26-10-14)23-29-30-24(32(23)20-18(34-3)7-6-8-19(20)35-4)31-37(33)15(2)21(36-5)22-27-12-17(25)13-28-22/h6-13,15,21H,1-5H3,(H,30,31)
InChIKeyOVJXXUMPPFSSBG-UHFFFAOYSA-N
XLogP3.95
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.04
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(2-hydroxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
CID 153100102
(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
(1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide
CID 155481636
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methanesulfinamide
CID 163572151
(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
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,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
(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
(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
CID 155052165
N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
CID 145191141
4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine
CID 126603107
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide
CID 145190984

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide (CID 145191512) is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide.
What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide is COc1cccc(OC)c1-n1c(NS(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
The InChIKey is OVJXXUMPPFSSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O4S/c1-14-9-16(11-26-10-14)23-29-30-24(32(23)20-18(34-3)7-6-8-19(20)35-4)31-37(33)15(2)21(36-5)22-27-12-17(25)13-28-22/h6-13,15,21H,1-5H3,(H,30,31).
What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide has a molecular weight of 544.04 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide is sourced from PubChem (CID 145191512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).