2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C39H42N10O2S2 — CID 46846216

About 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 46846216) has the molecular formula C39H42N10O2S2 and a molecular weight of 746.97 g/mol. Its IUPAC name is 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
• PubChem CID: 46846216
• Molecular Formula: C39H42N10O2S2
• Molecular Weight: 746.97 g/mol
• Exact Mass: 746.29
• IUPAC Name: 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
• SMILES: Cc1ccc(Cc2c(C)nc3nc(SCC(=O)N4C[C@@H]5C[C@H]4CN5C(=O)CSc4nc5nc(C)c(Cc6ccc(C)cc6)c(C)n5n4)nn3c2C)cc1
• InChI: InChI=1S/C39H42N10O2S2/c1-22-7-11-28(12-8-22)15-32-24(3)40-36-42-38(44-48(36)26(32)5)52-20-34(50)46-18-31-17-30(46)19-47(31)35(51)21-53-39-43-37-41-25(4)33(27(6)49(37)45-39)16-29-13-9-23(2)10-14-29/h7-14,30-31H,15-21H2,1-6H3/t30-,31-/m0/s1
• InChIKey: UKPPIYISDSLBNT-CONSDPRKSA-N
• XLogP: 5.29
• TPSA: 126.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The IUPAC name of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 46846216) is 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

What is the SMILES notation for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The canonical SMILES for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is Cc1ccc(Cc2c(C)nc3nc(SCC(=O)N4C[C@@H]5C[C@H]4CN5C(=O)CSc4nc5nc(C)c(Cc6ccc(C)cc6)c(C)n5n4)nn3c2C)cc1.

What is the InChIKey of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The InChIKey is UKPPIYISDSLBNT-CONSDPRKSA-N. The full InChI is InChI=1S/C39H42N10O2S2/c1-22-7-11-28(12-8-22)15-32-24(3)40-36-42-38(44-48(36)26(32)5)52-20-34(50)46-18-31-17-30(46)19-47(31)35(51)21-53-39-43-37-41-25(4)33(27(6)49(37)45-39)16-29-13-9-23(2)10-14-29/h7-14,30-31H,15-21H2,1-6H3/t30-,31-/m0/s1.

What are the key properties of 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 746.97 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 46846216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).