(7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H31N5O4S — CID 136720180

About (7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136720180) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is (7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136720180
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: (7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4cccc(C)c4)nn3[C@@H]2c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C30H31N5O4S/c1-18-7-6-8-20(15-18)17-40-30-33-29-31-19(2)26(28(36)32-22-10-12-23(37-3)13-11-22)27(35(29)34-30)21-9-14-24(38-4)25(16-21)39-5/h6-16,27H,17H2,1-5H3,(H,32,36)(H,31,33,34)/t27-/m1/s1
• InChIKey: GJYBSPDPCNEZNF-HHHXNRCGSA-N
• XLogP: 5.83
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136720180) is (7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4cccc(C)c4)nn3[C@@H]2c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is GJYBSPDPCNEZNF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-18-7-6-8-20(15-18)17-40-30-33-29-31-19(2)26(28(36)32-22-10-12-23(37-3)13-11-22)27(35(29)34-30)21-9-14-24(38-4)25(16-21)39-5/h6-16,27H,17H2,1-5H3,(H,32,36)(H,31,33,34)/t27-/m1/s1.

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

(7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136720180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).