3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione

C52H61BrN11O6P — CID 171586565

About 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione

3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 171586565) has the molecular formula C52H61BrN11O6P and a molecular weight of 1047.01 g/mol. Its IUPAC name is 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171586565
• Molecular Formula: C52H61BrN11O6P
• Molecular Weight: 1047.01 g/mol
• Exact Mass: 1045.37
• IUPAC Name: 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)C3CN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5(C)C)C3)CC2)CC1
• InChI: InChI=1S/C52H61BrN11O6P/c1-7-31-25-38(57-51-55-27-36(53)47(59-51)56-39-28-54-37-13-9-8-11-34(37)46(39)71(5,6)69)43(70-4)26-42(31)61-19-17-33(18-20-61)60-21-23-62(24-22-60)49(67)32-29-63(30-32)40-14-10-12-35-45(40)50(68)64(52(35,2)3)41-15-16-44(65)58-48(41)66/h8-14,25-28,32-33,41H,7,15-24,29-30H2,1-6H3,(H,58,65,66)(H2,55,56,57,59)
• InChIKey: ULEZFHWJBBUBAX-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 185.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.01
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 171586565) is 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)C3CN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5(C)C)C3)CC2)CC1.

What is the InChIKey of 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ULEZFHWJBBUBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61BrN11O6P/c1-7-31-25-38(57-51-55-27-36(53)47(59-51)56-39-28-54-37-13-9-8-11-34(37)46(39)71(5,6)69)43(70-4)26-42(31)61-19-17-33(18-20-61)60-21-23-62(24-22-60)49(67)32-29-63(30-32)40-14-10-12-35-45(40)50(68)64(52(35,2)3)41-15-16-44(65)58-48(41)66/h8-14,25-28,32-33,41H,7,15-24,29-30H2,1-6H3,(H,58,65,66)(H2,55,56,57,59).

What are the key properties of 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione?

3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1047.01 g/mol, XLogP of 6.84, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-1,1-dimethyl-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171586565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).