7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H37BrN6O4S — CID 135661753

About 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661753) has the molecular formula C31H37BrN6O4S and a molecular weight of 669.65 g/mol. Its IUPAC name is 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661753
• Molecular Formula: C31H37BrN6O4S
• Molecular Weight: 669.65 g/mol
• Exact Mass: 668.18
• IUPAC Name: 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCC)nn32)cc(Br)c1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C31H37BrN6O4S/c1-5-41-24-17-21(16-23(32)28(24)42-18-25(39)37-13-8-7-9-14-37)27-26(29(40)34-22-12-10-11-19(3)15-22)20(4)33-30-35-31(43-6-2)36-38(27)30/h10-12,15-17,27H,5-9,13-14,18H2,1-4H3,(H,34,40)(H,33,35,36)
• InChIKey: GVJDFUBMAOPNAO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661753) is 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCC)nn32)cc(Br)c1OCC(=O)N1CCCCC1.

What is the InChIKey of 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is GVJDFUBMAOPNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN6O4S/c1-5-41-24-17-21(16-23(32)28(24)42-18-25(39)37-13-8-7-9-14-37)27-26(29(40)34-22-12-10-11-19(3)15-22)20(4)33-30-35-31(43-6-2)36-38(27)30/h10-12,15-17,27H,5-9,13-14,18H2,1-4H3,(H,34,40)(H,33,35,36).

What are the key properties of 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 669.65 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).