1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C31H33BrF3N8O7P — CID 175784250

About 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 175784250) has the molecular formula C31H33BrF3N8O7P and a molecular weight of 797.53 g/mol. Its IUPAC name is 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 175784250
• Molecular Formula: C31H33BrF3N8O7P
• Molecular Weight: 797.53 g/mol
• Exact Mass: 796.13
• IUPAC Name: 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
• SMILES: COc1cc(N2CCN(C(=O)C(F)(F)F)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(=O)(OC)OC)OCCO3)n1
• InChI: InChI=1S/C31H33BrF3N8O7P/c1-41-17-18(15-37-41)19-13-22(25(46-2)14-23(19)42-7-9-43(10-8-42)29(44)31(33,34)35)39-30-36-16-20(32)28(40-30)38-21-5-6-24-26(50-12-11-49-24)27(21)51(45,47-3)48-4/h5-6,13-17H,7-12H2,1-4H3,(H2,36,38,39,40)
• InChIKey: CONGOCPNRVHSDP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 154.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.53
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 175784250) is 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone is COc1cc(N2CCN(C(=O)C(F)(F)F)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(=O)(OC)OC)OCCO3)n1.

What is the InChIKey of 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is CONGOCPNRVHSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrF3N8O7P/c1-41-17-18(15-37-41)19-13-22(25(46-2)14-23(19)42-7-9-43(10-8-42)29(44)31(33,34)35)39-30-36-16-20(32)28(40-30)38-21-5-6-24-26(50-12-11-49-24)27(21)51(45,47-3)48-4/h5-6,13-17H,7-12H2,1-4H3,(H2,36,38,39,40).

What are the key properties of 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 797.53 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 175784250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).