5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine

C27H31BrN7O2P — CID 168806374

About 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine

5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine (PubChem CID 168806374) has the molecular formula C27H31BrN7O2P and a molecular weight of 596.47 g/mol. Its IUPAC name is 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine
• PubChem CID: 168806374
• Molecular Formula: C27H31BrN7O2P
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.15
• IUPAC Name: 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine
• SMILES: CCN1CCc2c(cnn2C)-c2cc(Nc3ncc(Br)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)cc21
• InChI: InChI=1S/C27H31BrN7O2P/c1-6-35-12-11-22-18(15-30-34(22)2)17-13-21(24(37-3)14-23(17)35)32-27-29-16-19(28)26(33-27)31-20-9-7-8-10-25(20)38(4,5)36/h7-10,13-16H,6,11-12H2,1-5H3,(H2,29,31,32,33)
• InChIKey: INGAQSVCUYLNDR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine (CID 168806374) is 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine is CCN1CCc2c(cnn2C)-c2cc(Nc3ncc(Br)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)cc21.

What is the InChIKey of 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine?

The InChIKey is INGAQSVCUYLNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN7O2P/c1-6-35-12-11-22-18(15-30-34(22)2)17-13-21(24(37-3)14-23(17)35)32-27-29-16-19(28)26(33-27)31-20-9-7-8-10-25(20)38(4,5)36/h7-10,13-16H,6,11-12H2,1-5H3,(H2,29,31,32,33).

What are the key properties of 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine?

5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine has a molecular weight of 596.47 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 168806374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).