3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

C33H27BrN8O2 — CID 146307078

About 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307078) has the molecular formula C33H27BrN8O2 and a molecular weight of 647.54 g/mol. Its IUPAC name is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
• PubChem CID: 146307078
• Molecular Formula: C33H27BrN8O2
• Molecular Weight: 647.54 g/mol
• Exact Mass: 646.14
• IUPAC Name: 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)c(-c3ccncn3)n3nc(CBr)nc23)cc1
• InChI: InChI=1S/C33H27BrN8O2/c1-43-26-10-6-22(7-11-26)19-41(20-23-8-12-27(44-2)13-9-23)32-33-38-29(17-34)40-42(33)31(28-14-15-36-21-37-28)30(39-32)25-5-3-4-24(16-25)18-35/h3-16,21H,17,19-20H2,1-2H3
• InChIKey: BJISMYIFAHBODS-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 114.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.54
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?

The IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307078) is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

What is the SMILES notation for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?

The canonical SMILES for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)c(-c3ccncn3)n3nc(CBr)nc23)cc1.

What is the InChIKey of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?

The InChIKey is BJISMYIFAHBODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrN8O2/c1-43-26-10-6-22(7-11-26)19-41(20-23-8-12-27(44-2)13-9-23)32-33-38-29(17-34)40-42(33)31(28-14-15-36-21-37-28)30(39-32)25-5-3-4-24(16-25)18-35/h3-16,21H,17,19-20H2,1-2H3.

What are the key properties of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?

3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 647.54 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-(bromomethyl)-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).