5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C28H32BrF3N9O4P — CID 175144903

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 175144903) has the molecular formula C28H32BrF3N9O4P and a molecular weight of 726.50 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 175144903
• Molecular Formula: C28H32BrF3N9O4P
• Molecular Weight: 726.50 g/mol
• Exact Mass: 725.15
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: COc1nc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31BrN9O2P.C2HF3O2/c1-16-14-20(25(38-3)34-24(16)36-12-10-35(2)11-13-36)32-26-30-15-17(27)23(33-26)31-19-7-6-18-21(29-9-8-28-18)22(19)39(4,5)37;3-2(4,5)1(6)7/h6-9,14-15H,10-13H2,1-5H3,(H2,30,31,32,33);(H,6,7)
• InChIKey: WPBIXCJTCMXBAO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 158.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.50
LogP ≤ 5	5.01
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-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 175144903) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is COc1nc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is WPBIXCJTCMXBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN9O2P.C2HF3O2/c1-16-14-20(25(38-3)34-24(16)36-12-10-35(2)11-13-36)32-26-30-15-17(27)23(33-26)31-19-7-6-18-21(29-9-8-28-18)22(19)39(4,5)37;3-2(4,5)1(6)7/h6-9,14-15H,10-13H2,1-5H3,(H2,30,31,32,33);(H,6,7).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 726.50 g/mol, XLogP of 5.01, 7 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-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175144903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).