2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

C33H41BrN7O4P — CID 155431155

About 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 155431155) has the molecular formula C33H41BrN7O4P and a molecular weight of 710.61 g/mol. Its IUPAC name is 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 155431155
• Molecular Formula: C33H41BrN7O4P
• Molecular Weight: 710.61 g/mol
• Exact Mass: 709.21
• IUPAC Name: 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(CC#N)C2)CC1
• InChI: InChI=1S/C33H41BrN7O4P/c1-5-22-16-26(29(43-2)17-27(22)40-12-9-23(10-13-40)41-19-21(20-41)8-11-35)38-33-36-18-24(34)32(39-33)37-25-6-7-28-30(45-15-14-44-28)31(25)46(3,4)42/h6-7,16-18,21,23H,5,8-10,12-15,19-20H2,1-4H3,(H2,36,37,38,39)
• InChIKey: SHLMQOCQLLXCPJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 124.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 155431155) is 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(CC#N)C2)CC1.

What is the InChIKey of 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is SHLMQOCQLLXCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrN7O4P/c1-5-22-16-26(29(43-2)17-27(22)40-12-9-23(10-13-40)41-19-21(20-41)8-11-35)38-33-36-18-24(34)32(39-33)37-25-6-7-28-30(45-15-14-44-28)31(25)46(3,4)42/h6-7,16-18,21,23H,5,8-10,12-15,19-20H2,1-4H3,(H2,36,37,38,39).

What are the key properties of 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 710.61 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 155431155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).