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

C35H38BrF3N9O4P — CID 175146466

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

3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 175146466) has the molecular formula C35H38BrF3N9O4P and a molecular weight of 816.62 g/mol. Its IUPAC name is 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 175146466
• Molecular Formula: C35H38BrF3N9O4P
• Molecular Weight: 816.62 g/mol
• Exact Mass: 815.19
• IUPAC Name: 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(OC)cc1N1CCC(N2C=CC=CNC2=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H37BrN9O2P.C2HF3O2/c1-5-21-18-26(28(45-2)19-27(21)42-16-10-22(11-17-42)43-15-7-6-12-37-33(43)44)40-32-38-20-23(34)31(41-32)39-25-9-8-24-29(30(25)46(3)4)36-14-13-35-24;3-2(4,5)1(6)7/h6-9,12-15,18-20,22H,5,10-11,16-17H2,1-4H3,(H,37,44)(H2,38,39,40,41);(H,6,7)
• InChIKey: NEUGWAFAAZQNRH-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 157.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.62
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid (CID 175146466) is 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(OC)cc1N1CCC(N2C=CC=CNC2=O)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is NEUGWAFAAZQNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BrN9O2P.C2HF3O2/c1-5-21-18-26(28(45-2)19-27(21)42-16-10-22(11-17-42)43-15-7-6-12-37-33(43)44)40-32-38-20-23(34)31(41-32)39-25-9-8-24-29(30(25)46(3)4)36-14-13-35-24;3-2(4,5)1(6)7/h6-9,12-15,18-20,22H,5,10-11,16-17H2,1-4H3,(H,37,44)(H2,38,39,40,41);(H,6,7).

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

3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 816.62 g/mol, XLogP of 7.26, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1H-1,3-diazepin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175146466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).