3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C32H25BrN8O2 — CID 139508819

About 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139508819) has the molecular formula C32H25BrN8O2 and a molecular weight of 633.51 g/mol. Its IUPAC name is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
• PubChem CID: 139508819
• Molecular Formula: C32H25BrN8O2
• Molecular Weight: 633.51 g/mol
• Exact Mass: 632.13
• IUPAC Name: 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)c(-c3ccncn3)c3nc(Br)nn23)cc1
• InChI: InChI=1S/C32H25BrN8O2/c1-42-25-10-6-21(7-11-25)18-40(19-22-8-12-26(43-2)13-9-22)32-37-29(24-5-3-4-23(16-24)17-34)28(27-14-15-35-20-36-27)30-38-31(33)39-41(30)32/h3-16,20H,18-19H2,1-2H3
• InChIKey: YGOUBWBLEAIGIQ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 114.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.51
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 139508819) is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)c(-c3ccncn3)c3nc(Br)nn23)cc1.

What is the InChIKey of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?

The InChIKey is YGOUBWBLEAIGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrN8O2/c1-42-25-10-6-21(7-11-25)18-40(19-22-8-12-26(43-2)13-9-22)32-37-29(24-5-3-4-23(16-24)17-34)28(27-14-15-35-20-36-27)30-38-31(33)39-41(30)32/h3-16,20H,18-19H2,1-2H3.

What are the key properties of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?

3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 633.51 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139508819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).