2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C33H33FN6O5S — CID 135792747

About 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135792747) has the molecular formula C33H33FN6O5S and a molecular weight of 644.73 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135792747
• Molecular Formula: C33H33FN6O5S
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.22
• IUPAC Name: 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCC(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C33H33FN6O5S/c1-21-29(31(42)36-26-9-5-6-10-27(26)43-2)30(22-11-13-24(14-12-22)45-19-28(41)39-15-17-44-18-16-39)40-32(35-21)37-33(38-40)46-20-23-7-3-4-8-25(23)34/h3-14,30H,15-20H2,1-2H3,(H,36,42)(H,35,37,38)
• InChIKey: SNVRYRJODMZOPJ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135792747) is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCC(=O)N2CCOCC2)cc1.

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

The InChIKey is SNVRYRJODMZOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O5S/c1-21-29(31(42)36-26-9-5-6-10-27(26)43-2)30(22-11-13-24(14-12-22)45-19-28(41)39-15-17-44-18-16-39)40-32(35-21)37-33(38-40)46-20-23-7-3-4-8-25(23)34/h3-14,30H,15-20H2,1-2H3,(H,36,42)(H,35,37,38).

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

2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 644.73 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135792747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).