(7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H29ClN6O2S — CID 136720256

About (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136720256) has the molecular formula C30H29ClN6O2S and a molecular weight of 573.12 g/mol. Its IUPAC name is (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136720256
• Molecular Formula: C30H29ClN6O2S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.18
• IUPAC Name: (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1
• InChI: InChI=1S/C30H29ClN6O2S/c1-17-5-14-25(18(2)15-17)34-28(39)26-19(3)32-29-35-30(40-16-21-6-10-23(31)11-7-21)36-37(29)27(26)22-8-12-24(13-9-22)33-20(4)38/h5-15,27H,16H2,1-4H3,(H,33,38)(H,34,39)(H,32,35,36)/t27-/m1/s1
• InChIKey: BSHFHQJGIMSHOV-HHHXNRCGSA-N
• XLogP: 6.73
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136720256) is (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1.

What is the InChIKey of (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is BSHFHQJGIMSHOV-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29ClN6O2S/c1-17-5-14-25(18(2)15-17)34-28(39)26-19(3)32-29-35-30(40-16-21-6-10-23(31)11-7-21)36-37(29)27(26)22-8-12-24(13-9-22)33-20(4)38/h5-15,27H,16H2,1-4H3,(H,33,38)(H,34,39)(H,32,35,36)/t27-/m1/s1.

What are the key properties of (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 573.12 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136720256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).