1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone

C33H41BrN9O3P — CID 155426964

About 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone

1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 155426964) has the molecular formula C33H41BrN9O3P and a molecular weight of 722.63 g/mol. Its IUPAC name is 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 155426964
• Molecular Formula: C33H41BrN9O3P
• Molecular Weight: 722.63 g/mol
• Exact Mass: 721.23
• IUPAC Name: 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone
• SMILES: COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C33H41BrN9O3P/c1-21-18-27(29(46-3)19-28(21)43-12-8-23(9-13-43)42-16-14-41(15-17-42)22(2)44)39-33-37-20-24(34)32(40-33)38-26-7-6-25-30(36-11-10-35-25)31(26)47(4,5)45/h6-7,10-11,18-20,23H,8-9,12-17H2,1-5H3,(H2,37,38,39,40)
• InChIKey: YUQKNZJQFUMMII-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 128.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.63
LogP ≤ 5	5.37
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 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone (CID 155426964) is 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone is COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is YUQKNZJQFUMMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrN9O3P/c1-21-18-27(29(46-3)19-28(21)43-12-8-23(9-13-43)42-16-14-41(15-17-42)22(2)44)39-33-37-20-24(34)32(40-33)38-26-7-6-25-30(36-11-10-35-25)31(26)47(4,5)45/h6-7,10-11,18-20,23H,8-9,12-17H2,1-5H3,(H2,37,38,39,40).

What are the key properties of 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone?

1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 722.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155426964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).