5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine

C27H26BrN8O3P — CID 168806398

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine (PubChem CID 168806398) has the molecular formula C27H26BrN8O3P and a molecular weight of 621.44 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine
• PubChem CID: 168806398
• Molecular Formula: C27H26BrN8O3P
• Molecular Weight: 621.44 g/mol
• Exact Mass: 620.10
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CCO2
• InChI: InChI=1S/C27H26BrN8O3P/c1-36-21-7-10-39-22-12-23(38-2)20(11-15(22)16(21)13-32-36)34-27-31-14-17(28)26(35-27)33-19-6-5-18-24(30-9-8-29-18)25(19)40(3,4)37/h5-6,8-9,11-14H,7,10H2,1-4H3,(H2,31,33,34,35)
• InChIKey: XAELXLFJXNXHCQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 128.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.44
LogP ≤ 5	5.26
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-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine (CID 168806398) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-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-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CCO2.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine?

The InChIKey is XAELXLFJXNXHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN8O3P/c1-36-21-7-10-39-22-12-23(38-2)20(11-15(22)16(21)13-32-36)34-27-31-14-17(28)26(35-27)33-19-6-5-18-24(30-9-8-29-18)25(19)40(3,4)37/h5-6,8-9,11-14H,7,10H2,1-4H3,(H2,31,33,34,35).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine has a molecular weight of 621.44 g/mol, XLogP of 5.26, 6 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-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 168806398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).