3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C52H61BrF5N10O4P — CID 166947225

About 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166947225) 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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166947225
• 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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C(F)(F)F)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCC3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)CC3)CC2)CC1
• InChI: InChI=1S/C52H61BrF5N10O4P/c1-5-32-26-42(62-51-59-30-37(53)49(64-51)61-41-9-8-40-35(48(41)73(3,4)71)6-10-45(60-40)52(56,57)58)44(72-2)29-43(32)68-20-15-33(16-21-68)67-24-22-65(23-25-67)17-12-31-13-18-66(19-14-31)34-27-38(54)47(39(55)28-34)36-7-11-46(69)63-50(36)70/h6,8-10,26-31,33,36H,5,7,11-25H2,1-4H3,(H,63,69,70)(H2,59,61,62,64)
• InChIKey: UIUZWZSUZSFJNN-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 148.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.99
LogP ≤ 5	9.80
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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166947225) is 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C(F)(F)F)ccc4c3P(C)(C)=O)n2)c(OC)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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is UIUZWZSUZSFJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61BrF5N10O4P/c1-5-32-26-42(62-51-59-30-37(53)49(64-51)61-41-9-8-40-35(48(41)73(3,4)71)6-10-45(60-40)52(56,57)58)44(72-2)29-43(32)68-20-15-33(16-21-68)67-24-22-65(23-25-67)17-12-31-13-18-66(19-14-31)34-27-38(54)47(39(55)28-34)36-7-11-46(69)63-50(36)70/h6,8-10,26-31,33,36H,5,7,11-25H2,1-4H3,(H,63,69,70)(H2,59,61,62,64).

What are the key properties of 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]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 9.80, 14 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-[[5-dimethylphosphoryl-2-(trifluoromethyl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166947225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).