1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol

C36H45N5OS — CID 167014054

About 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol

1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol (PubChem CID 167014054) has the molecular formula C36H45N5OS and a molecular weight of 595.86 g/mol. Its IUPAC name is 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol.

Molecular Properties

• Compound Name: 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol
• PubChem CID: 167014054
• Molecular Formula: C36H45N5OS
• Molecular Weight: 595.86 g/mol
• Exact Mass: 595.33
• IUPAC Name: 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol
• SMILES: Cc1cc(-c2c(C)cccc2C)nc(NSc2cccc(CN3CCN(Cc4ccccc4)CC(O)C3CC(C)C)c2)n1
• InChI: InChI=1S/C36H45N5OS/c1-25(2)19-33-34(42)24-40(22-29-13-7-6-8-14-29)17-18-41(33)23-30-15-10-16-31(21-30)43-39-36-37-28(5)20-32(38-36)35-26(3)11-9-12-27(35)4/h6-16,20-21,25,33-34,42H,17-19,22-24H2,1-5H3,(H,37,38,39)
• InChIKey: BULSMAWYEUEXNH-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.86
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol?

The IUPAC name of 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol (CID 167014054) is 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol.

What is the SMILES notation for 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol?

The canonical SMILES for 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol is Cc1cc(-c2c(C)cccc2C)nc(NSc2cccc(CN3CCN(Cc4ccccc4)CC(O)C3CC(C)C)c2)n1.

What is the InChIKey of 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol?

The InChIKey is BULSMAWYEUEXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5OS/c1-25(2)19-33-34(42)24-40(22-29-13-7-6-8-14-29)17-18-41(33)23-30-15-10-16-31(21-30)43-39-36-37-28(5)20-32(38-36)35-26(3)11-9-12-27(35)4/h6-16,20-21,25,33-34,42H,17-19,22-24H2,1-5H3,(H,37,38,39).

What are the key properties of 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol?

1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol has a molecular weight of 595.86 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 167014054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).