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]piperazin-1-yl]cyclopentyl]phenyl]piperidine-2,6-dione

C48H58BrN10O4P — CID 169029353

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]piperazin-1-yl]cyclopentyl]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]piperazin-1-yl]cyclopentyl]phenyl]piperidine-2,6-dione (PubChem CID 169029353) has the molecular formula C48H58BrN10O4P and a molecular weight of 949.94 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]piperazin-1-yl]cyclopentyl]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]piperazin-1-yl]cyclopentyl]phenyl]piperidine-2,6-dione
• PubChem CID: 169029353
• Molecular Formula: C48H58BrN10O4P
• Molecular Weight: 949.94 g/mol
• Exact Mass: 948.36
• 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]piperazin-1-yl]cyclopentyl]phenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C3CCC(c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)CC1
• InChI: InChI=1S/C48H58BrN10O4P/c1-5-30-27-40(54-48-52-29-37(49)46(56-48)53-39-14-13-38-44(51-19-18-50-38)45(39)64(3,4)62)42(63-2)28-41(30)59-20-16-34(17-21-59)57-22-24-58(25-23-57)35-11-10-33(26-35)31-6-8-32(9-7-31)36-12-15-43(60)55-47(36)61/h6-9,13-14,18-19,27-29,33-36H,5,10-12,15-17,20-26H2,1-4H3,(H,55,60,61)(H2,52,53,54,56)
• InChIKey: FRXOWDZXNJZYHY-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 157.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.94
LogP ≤ 5	7.93
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-[3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]cyclopentyl]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]piperazin-1-yl]cyclopentyl]phenyl]piperidine-2,6-dione (CID 169029353) 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]piperazin-1-yl]cyclopentyl]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]piperazin-1-yl]cyclopentyl]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]piperazin-1-yl]cyclopentyl]phenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C3CCC(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]piperazin-1-yl]cyclopentyl]phenyl]piperidine-2,6-dione?

The InChIKey is FRXOWDZXNJZYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58BrN10O4P/c1-5-30-27-40(54-48-52-29-37(49)46(56-48)53-39-14-13-38-44(51-19-18-50-38)45(39)64(3,4)62)42(63-2)28-41(30)59-20-16-34(17-21-59)57-22-24-58(25-23-57)35-11-10-33(26-35)31-6-8-32(9-7-31)36-12-15-43(60)55-47(36)61/h6-9,13-14,18-19,27-29,33-36H,5,10-12,15-17,20-26H2,1-4H3,(H,55,60,61)(H2,52,53,54,56).

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]piperazin-1-yl]cyclopentyl]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]piperazin-1-yl]cyclopentyl]phenyl]piperidine-2,6-dione has a molecular weight of 949.94 g/mol, XLogP of 7.93, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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]piperazin-1-yl]cyclopentyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 169029353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).