1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C49H56BrFN15O4P — CID 178129506

About 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 178129506) has the molecular formula C49H56BrFN15O4P and a molecular weight of 1048.96 g/mol. Its IUPAC name is 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178129506
• Molecular Formula: C49H56BrFN15O4P
• Molecular Weight: 1048.96 g/mol
• Exact Mass: 1047.35
• IUPAC Name: 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: CCc1cnc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(-c5cnn(C)c5)c(N5CCC(CN6CCN(c7cc8c(cc7F)c(N7CCC(=O)NC7=O)nn8C)CC6)CC5)cc4OC)ncc3Br)ccc2n1
• InChI: InChI=1S/C49H56BrFN15O4P/c1-7-31-25-52-44-36(55-31)8-9-37(45(44)71(5,6)69)56-46-34(50)26-53-48(59-46)57-38-21-32(30-24-54-61(2)28-30)40(23-42(38)70-4)64-13-10-29(11-14-64)27-63-16-18-65(19-17-63)41-22-39-33(20-35(41)51)47(60-62(39)3)66-15-12-43(67)58-49(66)68/h8-9,20-26,28-29H,7,10-19,27H2,1-6H3,(H,58,67,68)(H2,53,56,57,59)
• InChIKey: OHVRZNWLPLZMSB-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 196.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.96
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 178129506) is 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is CCc1cnc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(-c5cnn(C)c5)c(N5CCC(CN6CCN(c7cc8c(cc7F)c(N7CCC(=O)NC7=O)nn8C)CC6)CC5)cc4OC)ncc3Br)ccc2n1.

What is the InChIKey of 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is OHVRZNWLPLZMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56BrFN15O4P/c1-7-31-25-52-44-36(55-31)8-9-37(45(44)71(5,6)69)56-46-34(50)26-53-48(59-46)57-38-21-32(30-24-54-61(2)28-30)40(23-42(38)70-4)64-13-10-29(11-14-64)27-63-16-18-65(19-17-63)41-22-39-33(20-35(41)51)47(60-62(39)3)66-15-12-43(67)58-49(66)68/h8-9,20-26,28-29H,7,10-19,27H2,1-6H3,(H,58,67,68)(H2,53,56,57,59).

What are the key properties of 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 1048.96 g/mol, XLogP of 7.40, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178129506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).