5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine

C29H30BrFN9O3P — CID 175555825

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine (PubChem CID 175555825) has the molecular formula C29H30BrFN9O3P and a molecular weight of 682.50 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine
• PubChem CID: 175555825
• Molecular Formula: C29H30BrFN9O3P
• Molecular Weight: 682.50 g/mol
• Exact Mass: 681.14
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine
• SMILES: COc1c(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)cc(-c2cnn(C)c2)c(C2CNCCO2)c1F
• InChI: InChI=1S/C29H30BrFN9O3P/c1-40-15-16(12-36-40)17-11-21(26(42-2)24(31)23(17)22-14-32-9-10-43-22)38-29-35-13-18(30)28(39-29)37-20-6-5-19-25(34-8-7-33-19)27(20)44(3,4)41/h5-8,11-13,15,22,32H,9-10,14H2,1-4H3,(H2,35,37,38,39)
• InChIKey: VFYLEKUTVLTRBB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 141.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine (CID 175555825) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine is COc1c(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)cc(-c2cnn(C)c2)c(C2CNCCO2)c1F.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine?

The InChIKey is VFYLEKUTVLTRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrFN9O3P/c1-40-15-16(12-36-40)17-11-21(26(42-2)24(31)23(17)22-14-32-9-10-43-22)38-29-35-13-18(30)28(39-29)37-20-6-5-19-25(34-8-7-33-19)27(20)44(3,4)41/h5-8,11-13,15,22,32H,9-10,14H2,1-4H3,(H2,35,37,38,39).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine has a molecular weight of 682.50 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 175555825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).