3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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

C52H64BrF2N10O4P — CID 166947659

About 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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-methylquinolin-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 166947659) has the molecular formula C52H64BrF2N10O4P and a molecular weight of 1042.02 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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-methylquinolin-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: 166947659
• Molecular Formula: C52H64BrF2N10O4P
• Molecular Weight: 1042.02 g/mol
• Exact Mass: 1040.40
• IUPAC Name: 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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)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/C52H64BrF2N10O4P/c1-6-34-27-44(59-52-56-31-39(53)50(61-52)58-43-11-10-42-37(8-7-32(2)57-42)49(43)70(4,5)68)46(69-3)30-45(34)65-21-16-35(17-22-65)64-25-23-62(24-26-64)18-13-33-14-19-63(20-15-33)36-28-40(54)48(41(55)29-36)38-9-12-47(66)60-51(38)67/h7-8,10-11,27-31,33,35,38H,6,9,12-26H2,1-5H3,(H,60,66,67)(H2,56,58,59,61)
• InChIKey: YWTPOCSMNAIYFH-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 148.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.02
LogP ≤ 5	9.09
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-methylquinolin-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-methylquinolin-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 166947659) is 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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-methylquinolin-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-methylquinolin-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)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-methylquinolin-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 YWTPOCSMNAIYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64BrF2N10O4P/c1-6-34-27-44(59-52-56-31-39(53)50(61-52)58-43-11-10-42-37(8-7-32(2)57-42)49(43)70(4,5)68)46(69-3)30-45(34)65-21-16-35(17-22-65)64-25-23-62(24-26-64)18-13-33-14-19-63(20-15-33)36-28-40(54)48(41(55)29-36)38-9-12-47(66)60-51(38)67/h7-8,10-11,27-31,33,35,38H,6,9,12-26H2,1-5H3,(H,60,66,67)(H2,56,58,59,61).

What are the key properties of 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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-methylquinolin-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 1042.02 g/mol, XLogP of 9.09, 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-methylquinolin-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 166947659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).