7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H28FN5O4S — CID 135656503

About 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135656503) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135656503
• Molecular Formula: C29H28FN5O4S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.18
• IUPAC Name: 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4F)nn32)ccc1O
• InChI: InChI=1S/C29H28FN5O4S/c1-4-39-24-15-18(13-14-22(24)36)26-25(27(37)32-21-11-7-8-12-23(21)38-3)17(2)31-28-33-29(34-35(26)28)40-16-19-9-5-6-10-20(19)30/h5-15,26,36H,4,16H2,1-3H3,(H,32,37)(H,31,33,34)
• InChIKey: ADIABVZJYOAPMN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 110.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135656503) is 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4F)nn32)ccc1O.

What is the InChIKey of 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is ADIABVZJYOAPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-4-39-24-15-18(13-14-22(24)36)26-25(27(37)32-21-11-7-8-12-23(21)38-3)17(2)31-28-33-29(34-35(26)28)40-16-19-9-5-6-10-20(19)30/h5-15,26,36H,4,16H2,1-3H3,(H,32,37)(H,31,33,34).

What are the key properties of 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-ethoxy-4-hydroxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135656503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).