(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

C26H31N7O5S — CID 153100102

About (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

(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 (PubChem CID 153100102) has the molecular formula C26H31N7O5S and a molecular weight of 553.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 153100102
• Molecular Formula: C26H31N7O5S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.21
• IUPAC Name: (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
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)[C@H](C)[C@H](OCCO)c2ncc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C26H31N7O5S/c1-16-11-19(15-27-12-16)25-30-31-26(33(25)22-20(36-4)7-6-8-21(22)37-5)32-39(35)18(3)23(38-10-9-34)24-28-13-17(2)14-29-24/h6-8,11-15,18,23,34H,9-10H2,1-5H3,(H,31,32)/t18-,23+,39?/m1/s1
• InChIKey: VQWVQEFWYJYTDE-PCGGDDIDSA-N
• XLogP: 2.97
• TPSA: 146.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cccc(OC)c1-n1c(NS(=O)[C@H](C)[C@H](OCCO)c2ncc(C)cn2)nnc1-c1cncc(C)c1.

What is the InChIKey of (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?

The InChIKey is VQWVQEFWYJYTDE-PCGGDDIDSA-N. The full InChI is InChI=1S/C26H31N7O5S/c1-16-11-19(15-27-12-16)25-30-31-26(33(25)22-20(36-4)7-6-8-21(22)37-5)32-39(35)18(3)23(38-10-9-34)24-28-13-17(2)14-29-24/h6-8,11-15,18,23,34H,9-10H2,1-5H3,(H,31,32)/t18-,23+,39?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 553.65 g/mol, XLogP of 2.97, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 153100102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).