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]phenyl]-2-hydroxy-1,3-diazinan-4-one

C42H51BrN11O4P — CID 170142580

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]phenyl]-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]phenyl]-2-hydroxy-1,3-diazinan-4-one (PubChem CID 170142580) has the molecular formula C42H51BrN11O4P and a molecular weight of 884.82 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]phenyl]-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]phenyl]-2-hydroxy-1,3-diazinan-4-one
• PubChem CID: 170142580
• Molecular Formula: C42H51BrN11O4P
• Molecular Weight: 884.82 g/mol
• Exact Mass: 883.30
• 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]phenyl]-2-hydroxy-1,3-diazinan-4-one
• SMILES: COc1cc(N2CCN(CC3CCN(c4ccc(N5CCC(=O)NC5O)cc4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C42H51BrN11O4P/c1-27-23-34(48-41-46-25-31(43)40(50-41)47-33-10-9-32-38(45-15-14-44-32)39(33)59(3,4)57)36(58-2)24-35(27)53-21-19-51(20-22-53)26-28-11-16-52(17-12-28)29-5-7-30(8-6-29)54-18-13-37(55)49-42(54)56/h5-10,14-15,23-25,28,42,56H,11-13,16-22,26H2,1-4H3,(H,49,55)(H2,46,47,48,50)
• InChIKey: SLRFXDQKARCQPZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 164.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.82
LogP ≤ 5	5.88
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]phenyl]-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]phenyl]-2-hydroxy-1,3-diazinan-4-one (CID 170142580) 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]phenyl]-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]phenyl]-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]phenyl]-2-hydroxy-1,3-diazinan-4-one is COc1cc(N2CCN(CC3CCN(c4ccc(N5CCC(=O)NC5O)cc4)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]phenyl]-2-hydroxy-1,3-diazinan-4-one?

The InChIKey is SLRFXDQKARCQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51BrN11O4P/c1-27-23-34(48-41-46-25-31(43)40(50-41)47-33-10-9-32-38(45-15-14-44-32)39(33)59(3,4)57)36(58-2)24-35(27)53-21-19-51(20-22-53)26-28-11-16-52(17-12-28)29-5-7-30(8-6-29)54-18-13-37(55)49-42(54)56/h5-10,14-15,23-25,28,42,56H,11-13,16-22,26H2,1-4H3,(H,49,55)(H2,46,47,48,50).

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]phenyl]-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]phenyl]-2-hydroxy-1,3-diazinan-4-one has a molecular weight of 884.82 g/mol, XLogP of 5.88, 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]phenyl]-2-hydroxy-1,3-diazinan-4-one is sourced from PubChem (CID 170142580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).