4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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

C51H61BrF3N10O4P — CID 175506176

About 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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

4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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 175506176) has the molecular formula C51H61BrF3N10O4P and a molecular weight of 1045.99 g/mol. Its IUPAC name is 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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: 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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: 175506176
• Molecular Formula: C51H61BrF3N10O4P
• Molecular Weight: 1045.99 g/mol
• Exact Mass: 1044.38
• IUPAC Name: 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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(Nc3cnc4c(F)cccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCC3CCCCN3c3cc(F)c(C4CC(=O)NC(=O)C4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C51H61BrF3N10O4P/c1-5-31-23-41(59-51-57-29-37(52)50(61-51)58-42-30-56-48-36(10-8-11-38(48)53)49(42)70(3,4)68)44(69-2)28-43(31)64-17-13-33(14-18-64)63-21-19-62(20-22-63)16-12-34-9-6-7-15-65(34)35-26-39(54)47(40(55)27-35)32-24-45(66)60-46(67)25-32/h8,10-11,23,26-30,32-34H,5-7,9,12-22,24-25H2,1-4H3,(H,60,66,67)(H2,57,58,59,61)
• InChIKey: QCEAPGCSWBQGMN-UHFFFAOYSA-N
• XLogP: 9.07
• 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	1045.99
LogP ≤ 5	9.07
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 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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 175506176) is 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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(Nc3cnc4c(F)cccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCC3CCCCN3c3cc(F)c(C4CC(=O)NC(=O)C4)c(F)c3)CC2)CC1.

What is the InChIKey of 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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 QCEAPGCSWBQGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61BrF3N10O4P/c1-5-31-23-41(59-51-57-29-37(52)50(61-51)58-42-30-56-48-36(10-8-11-38(48)53)49(42)70(3,4)68)44(69-2)28-43(31)64-17-13-33(14-18-64)63-21-19-62(20-22-63)16-12-34-9-6-7-15-65(34)35-26-39(54)47(40(55)27-35)32-24-45(66)60-46(67)25-32/h8,10-11,23,26-30,32-34H,5-7,9,12-22,24-25H2,1-4H3,(H,60,66,67)(H2,57,58,59,61).

What are the key properties of 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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?

4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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 1045.99 g/mol, XLogP of 9.07, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-8-fluoroquinolin-3-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 175506176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).