(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen

C25H33N7O6S — CID 145191152

About (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen (PubChem CID 145191152) has the molecular formula C25H33N7O6S and a molecular weight of 559.65 g/mol. Its IUPAC name is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen
• PubChem CID: 145191152
• Molecular Formula: C25H33N7O6S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.22
• IUPAC Name: (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen
• SMILES: CO.COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)Cc3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.[H][H]
• InChI: InChI=1S/C24H27N7O5S.CH4O.H2/c1-15-13-25-20(26-14-15)12-16(2)37(32,33)30-24-29-28-23(17-8-6-11-21(27-17)36-5)31(24)22-18(34-3)9-7-10-19(22)35-4;1-2;/h6-11,13-14,16H,12H2,1-5H3,(H,29,30);2H,1H3;1H/t16-;;/m1../s1
• InChIKey: DJQGNUFMHTZENN-GGMCWBHBSA-N
• XLogP: 2.68
• TPSA: 163.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen?

The IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen (CID 145191152) is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen.

What is the SMILES notation for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen?

The canonical SMILES for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen is CO.COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)Cc3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.[H][H].

What is the InChIKey of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen?

The InChIKey is DJQGNUFMHTZENN-GGMCWBHBSA-N. The full InChI is InChI=1S/C24H27N7O5S.CH4O.H2/c1-15-13-25-20(26-14-15)12-16(2)37(32,33)30-24-29-28-23(17-8-6-11-21(27-17)36-5)31(24)22-18(34-3)9-7-10-19(22)35-4;1-2;/h6-11,13-14,16H,12H2,1-5H3,(H,29,30);2H,1H3;1H/t16-;;/m1../s1.

What are the key properties of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen?

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen has a molecular weight of 559.65 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen is sourced from PubChem (CID 145191152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).