3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C52H61BrF5N10O4P — CID 169226465

About 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 169226465) has the molecular formula C52H61BrF5N10O4P and a molecular weight of 1095.99 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 169226465
• Molecular Formula: C52H61BrF5N10O4P
• Molecular Weight: 1095.99 g/mol
• Exact Mass: 1094.37
• IUPAC Name: 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OCC(F)(F)F)cc1N1CCC(N2CCN(CCC3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)CC3)CC2)CC1
• InChI: InChI=1S/C52H61BrF5N10O4P/c1-4-33-25-42(62-51-60-29-38(53)49(64-51)61-43-30-59-41-8-6-5-7-36(41)48(43)73(2,3)71)45(72-31-52(56,57)58)28-44(33)68-19-14-34(15-20-68)67-23-21-65(22-24-67)16-11-32-12-17-66(18-13-32)35-26-39(54)47(40(55)27-35)37-9-10-46(69)63-50(37)70/h5-8,25-30,32,34,37H,4,9-24,31H2,1-3H3,(H,63,69,70)(H2,60,61,62,64)
• InChIKey: KQTXJZUFCNXPSC-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 148.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.99
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 169226465) is 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OCC(F)(F)F)cc1N1CCC(N2CCN(CCC3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)CC3)CC2)CC1.

What is the InChIKey of 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is KQTXJZUFCNXPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61BrF5N10O4P/c1-4-33-25-42(62-51-60-29-38(53)49(64-51)61-43-30-59-41-8-6-5-7-36(41)48(43)73(2,3)71)45(72-31-52(56,57)58)28-44(33)68-19-14-34(15-20-68)67-23-21-65(22-24-67)16-11-32-12-17-66(18-13-32)35-26-39(54)47(40(55)27-35)37-9-10-46(69)63-50(37)70/h5-8,25-30,32,34,37H,4,9-24,31H2,1-3H3,(H,63,69,70)(H2,60,61,62,64).

What are the key properties of 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1095.99 g/mol, XLogP of 9.72, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 169226465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).