3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazinan-2-one

C32H38BrN8O3P — CID 155241002

About 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazinan-2-one

3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazinan-2-one (PubChem CID 155241002) has the molecular formula C32H38BrN8O3P and a molecular weight of 693.59 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]-1,3-oxazinan-2-one.

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]-1,3-oxazinan-2-one
• PubChem CID: 155241002
• Molecular Formula: C32H38BrN8O3P
• Molecular Weight: 693.59 g/mol
• Exact Mass: 692.20
• IUPAC Name: 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazinan-2-one
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(OC)cc1N1CCC(N2CCCOC2=O)CC1
• InChI: InChI=1S/C32H38BrN8O3P/c1-5-20-17-25(27(43-2)18-26(20)40-14-9-21(10-15-40)41-13-6-16-44-32(41)42)38-31-36-19-22(33)30(39-31)37-24-8-7-23-28(29(24)45(3)4)35-12-11-34-23/h7-8,11-12,17-19,21H,5-6,9-10,13-16H2,1-4H3,(H2,36,37,38,39)
• InChIKey: PXJWVWBGYXZFTD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 117.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.59
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
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]-1,3-oxazinan-2-one?

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]-1,3-oxazinan-2-one (CID 155241002) is 3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazinan-2-one.

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]-1,3-oxazinan-2-one?

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]-1,3-oxazinan-2-one is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(OC)cc1N1CCC(N2CCCOC2=O)CC1.

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]-1,3-oxazinan-2-one?

The InChIKey is PXJWVWBGYXZFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN8O3P/c1-5-20-17-25(27(43-2)18-26(20)40-14-9-21(10-15-40)41-13-6-16-44-32(41)42)38-31-36-19-22(33)30(39-31)37-24-8-7-23-28(29(24)45(3)4)35-12-11-34-23/h7-8,11-12,17-19,21H,5-6,9-10,13-16H2,1-4H3,(H2,36,37,38,39).

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]-1,3-oxazinan-2-one?

3-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazinan-2-one has a molecular weight of 693.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 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]-1,3-oxazinan-2-one is sourced from PubChem (CID 155241002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).