3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one

C32H33BrN9O4P — CID 175146477

About 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one

3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one (PubChem CID 175146477) has the molecular formula C32H33BrN9O4P and a molecular weight of 718.55 g/mol. Its IUPAC name is 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one
• PubChem CID: 175146477
• Molecular Formula: C32H33BrN9O4P
• Molecular Weight: 718.55 g/mol
• Exact Mass: 717.16
• IUPAC Name: 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one
• SMILES: C=Cc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)nc1N1CCC(N2C=CC=COC2=O)CC1
• InChI: InChI=1S/C32H33BrN9O4P/c1-5-20-18-25(30(45-2)40-29(20)41-15-10-21(11-16-41)42-14-6-7-17-46-32(42)43)38-31-36-19-22(33)28(39-31)37-24-9-8-23-26(35-13-12-34-23)27(24)47(3,4)44/h5-9,12-14,17-19,21H,1,10-11,15-16H2,2-4H3,(H2,36,37,38,39)
• InChIKey: LBMVWOKFBCHLIM-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 147.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.55
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
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-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one?

The IUPAC name of 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one (CID 175146477) is 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one.

What is the SMILES notation for 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one?

The canonical SMILES for 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one is C=Cc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)nc1N1CCC(N2C=CC=COC2=O)CC1.

What is the InChIKey of 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one?

The InChIKey is LBMVWOKFBCHLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrN9O4P/c1-5-20-18-25(30(45-2)40-29(20)41-15-10-21(11-16-41)42-14-6-7-17-46-32(42)43)38-31-36-19-22(33)28(39-31)37-24-9-8-23-26(35-13-12-34-23)27(24)47(3,4)44/h5-9,12-14,17-19,21H,1,10-11,15-16H2,2-4H3,(H2,36,37,38,39).

What are the key properties of 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one?

3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one has a molecular weight of 718.55 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-ethenyl-6-methoxy-2-pyridinyl]piperidin-4-yl]-1,3-oxazepin-2-one is sourced from PubChem (CID 175146477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).