1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one

C43H53BrN11O4P — CID 170142601

About 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one

1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one (PubChem CID 170142601) has the molecular formula C43H53BrN11O4P and a molecular weight of 898.85 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one
• PubChem CID: 170142601
• Molecular Formula: C43H53BrN11O4P
• Molecular Weight: 898.85 g/mol
• Exact Mass: 897.32
• IUPAC Name: 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one
• SMILES: COc1cc(N2CCN(CC3CCN(c4ccc(N5CCC(=O)NC5O)c(C)c4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C43H53BrN11O4P/c1-27-22-30(6-9-35(27)55-17-12-38(56)50-43(55)57)53-15-10-29(11-16-53)26-52-18-20-54(21-19-52)36-24-37(59-3)34(23-28(36)2)49-42-47-25-31(44)41(51-42)48-33-8-7-32-39(46-14-13-45-32)40(33)60(4,5)58/h6-9,13-14,22-25,29,43,57H,10-12,15-21,26H2,1-5H3,(H,50,56)(H2,47,48,49,51)
• InChIKey: ZZNDYGQRZFKKRI-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 164.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.85
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one?

The IUPAC name of 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one (CID 170142601) is 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one.

What is the SMILES notation for 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one?

The canonical SMILES for 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one is COc1cc(N2CCN(CC3CCN(c4ccc(N5CCC(=O)NC5O)c(C)c4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one?

The InChIKey is ZZNDYGQRZFKKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53BrN11O4P/c1-27-22-30(6-9-35(27)55-17-12-38(56)50-43(55)57)53-15-10-29(11-16-53)26-52-18-20-54(21-19-52)36-24-37(59-3)34(23-28(36)2)49-42-47-25-31(44)41(51-42)48-33-8-7-32-39(46-14-13-45-32)40(33)60(4,5)58/h6-9,13-14,22-25,29,43,57H,10-12,15-21,26H2,1-5H3,(H,50,56)(H2,47,48,49,51).

What are the key properties of 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one?

1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one has a molecular weight of 898.85 g/mol, XLogP of 6.18, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one is sourced from PubChem (CID 170142601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).