3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione

C49H59BrN11O5P — CID 169029382

About 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione

3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione (PubChem CID 169029382) has the molecular formula C49H59BrN11O5P and a molecular weight of 992.96 g/mol. Its IUPAC name is 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione
• PubChem CID: 169029382
• Molecular Formula: C49H59BrN11O5P
• Molecular Weight: 992.96 g/mol
• Exact Mass: 991.36
• IUPAC Name: 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)C3CC(N(C)c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)CC1
• InChI: InChI=1S/C49H59BrN11O5P/c1-6-30-27-40(55-49-53-29-37(50)46(57-49)54-39-13-12-38-44(52-18-17-51-38)45(39)67(4,5)65)42(66-3)28-41(30)60-19-15-34(16-20-60)59-21-23-61(24-22-59)48(64)32-25-35(26-32)58(2)33-9-7-31(8-10-33)36-11-14-43(62)56-47(36)63/h7-10,12-13,17-18,27-29,32,34-36H,6,11,14-16,19-26H2,1-5H3,(H,56,62,63)(H2,53,54,55,57)
• InChIKey: IVYDXJSHXHLWDE-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 178.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.96
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione (CID 169029382) is 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)C3CC(N(C)c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)CC1.

What is the InChIKey of 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione?

The InChIKey is IVYDXJSHXHLWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59BrN11O5P/c1-6-30-27-40(55-49-53-29-37(50)46(57-49)54-39-13-12-38-44(52-18-17-51-38)45(39)67(4,5)65)42(66-3)28-41(30)60-19-15-34(16-20-60)59-21-23-61(24-22-59)48(64)32-25-35(26-32)58(2)33-9-7-31(8-10-33)36-11-14-43(62)56-47(36)63/h7-10,12-13,17-18,27-29,32,34-36H,6,11,14-16,19-26H2,1-5H3,(H,56,62,63)(H2,53,54,55,57).

What are the key properties of 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione?

3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione has a molecular weight of 992.96 g/mol, XLogP of 7.04, 13 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-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 169029382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).