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

C28H34N7O2P — CID 168806434

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

4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 168806434) has the molecular formula C28H34N7O2P and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)-5-methylpyrimidine-2,4-diamine
• PubChem CID: 168806434
• Molecular Formula: C28H34N7O2P
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.25
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)-5-methylpyrimidine-2,4-diamine
• SMILES: CCN1CCc2c(cnn2C)-c2cc(Nc3ncc(C)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)cc21
• InChI: InChI=1S/C28H34N7O2P/c1-7-35-13-12-23-20(17-30-34(23)3)19-14-22(25(37-4)15-24(19)35)32-28-29-16-18(2)27(33-28)31-21-10-8-9-11-26(21)38(5,6)36/h8-11,14-17H,7,12-13H2,1-6H3,(H2,29,31,32,33)
• InChIKey: XMWRJBCHHZAXPQ-UHFFFAOYSA-N
• XLogP: 5.31
• 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	531.60
LogP ≤ 5	5.31
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 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)-5-methylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)-5-methylpyrimidine-2,4-diamine (CID 168806434) is 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)-5-methylpyrimidine-2,4-diamine.

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

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

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

The InChIKey is XMWRJBCHHZAXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N7O2P/c1-7-35-13-12-23-20(17-30-34(23)3)19-14-22(25(37-4)15-24(19)35)32-28-29-16-18(2)27(33-28)31-21-10-8-9-11-26(21)38(5,6)36/h8-11,14-17H,7,12-13H2,1-6H3,(H2,29,31,32,33).

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

4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 531.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 168806434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).