3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid

C35H41BrF3N8O6P — CID 175147475

About 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid

3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 175147475) has the molecular formula C35H41BrF3N8O6P and a molecular weight of 837.63 g/mol. Its IUPAC name is 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 175147475
• Molecular Formula: C35H41BrF3N8O6P
• Molecular Weight: 837.63 g/mol
• Exact Mass: 836.20
• IUPAC Name: 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCCCOC2=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H40BrN8O4P.C2HF3O2/c1-5-21-18-26(28(45-2)19-27(21)41-15-10-22(11-16-41)42-14-6-7-17-46-33(42)43)39-32-37-20-23(34)31(40-32)38-25-9-8-24-29(36-13-12-35-24)30(25)47(3,4)44;3-2(4,5)1(6)7/h8-9,12-13,18-20,22H,5-7,10-11,14-17H2,1-4H3,(H2,37,38,39,40);(H,6,7)
• InChIKey: UIYIUZMOENPKOI-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 172.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.63
LogP ≤ 5	7.32
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 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid (CID 175147475) is 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCCCOC2=O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is UIYIUZMOENPKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN8O4P.C2HF3O2/c1-5-21-18-26(28(45-2)19-27(21)41-15-10-22(11-16-41)42-14-6-7-17-46-33(42)43)39-32-37-20-23(34)31(40-32)38-25-9-8-24-29(36-13-12-35-24)30(25)47(3,4)44;3-2(4,5)1(6)7/h8-9,12-13,18-20,22H,5-7,10-11,14-17H2,1-4H3,(H2,37,38,39,40);(H,6,7).

What are the key properties of 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid?

3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 837.63 g/mol, XLogP of 7.32, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175147475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).