2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

C25H27FN6O4S — CID 160998770

About 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (PubChem CID 160998770) has the molecular formula C25H27FN6O4S and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
• PubChem CID: 160998770
• Molecular Formula: C25H27FN6O4S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
• SMILES: CCc1cncc(-c2nnc(CS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)c1
• InChI: InChI=1S/C25H27FN6O4S/c1-5-17-10-18(12-27-11-17)25-31-30-23(32(25)24-20(35-3)7-6-8-21(24)36-4)15-37(33,34)16(2)9-22-28-13-19(26)14-29-22/h6-8,10-14,16H,5,9,15H2,1-4H3/t16-/m0/s1
• InChIKey: GFQTVAVUQVOAKM-INIZCTEOSA-N
• XLogP: 3.38
• TPSA: 121.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The IUPAC name of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (CID 160998770) is 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

What is the SMILES notation for 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The canonical SMILES for 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is CCc1cncc(-c2nnc(CS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)c1.

What is the InChIKey of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The InChIKey is GFQTVAVUQVOAKM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27FN6O4S/c1-5-17-10-18(12-27-11-17)25-31-30-23(32(25)24-20(35-3)7-6-8-21(24)36-4)15-37(33,34)16(2)9-22-28-13-19(26)14-29-22/h6-8,10-14,16H,5,9,15H2,1-4H3/t16-/m0/s1.

What are the key properties of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine has a molecular weight of 526.59 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is sourced from PubChem (CID 160998770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).