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

C30H33BrN9O2P — CID 168806476

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

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine (PubChem CID 168806476) has the molecular formula C30H33BrN9O2P and a molecular weight of 662.53 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine
• PubChem CID: 168806476
• Molecular Formula: C30H33BrN9O2P
• Molecular Weight: 662.53 g/mol
• Exact Mass: 661.17
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CN(C(C)C)C2
• InChI: InChI=1S/C30H33BrN9O2P/c1-17(2)40-15-18-11-26(42-4)24(12-19(18)20-13-35-39(3)25(20)16-40)37-30-34-14-21(31)29(38-30)36-23-8-7-22-27(33-10-9-32-22)28(23)43(5,6)41/h7-14,17H,15-16H2,1-6H3,(H2,34,36,37,38)
• InChIKey: ICUAFYFIYGGSFU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.53
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine (CID 168806476) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CN(C(C)C)C2.

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

The InChIKey is ICUAFYFIYGGSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN9O2P/c1-17(2)40-15-18-11-26(42-4)24(12-19(18)20-13-35-39(3)25(20)16-40)37-30-34-14-21(31)29(38-30)36-23-8-7-22-27(33-10-9-32-22)28(23)43(5,6)41/h7-14,17H,15-16H2,1-6H3,(H2,34,36,37,38).

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

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine has a molecular weight of 662.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 168806476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).