3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H59BrN11O5P — CID 170134236

About 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170134236) has the molecular formula C50H59BrN11O5P and a molecular weight of 1004.97 g/mol. Its IUPAC name is 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170134236
• Molecular Formula: C50H59BrN11O5P
• Molecular Weight: 1004.97 g/mol
• Exact Mass: 1003.36
• IUPAC Name: 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC3CC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1
• InChI: InChI=1S/C50H59BrN11O5P/c1-5-31-25-40(56-50-54-27-37(51)47(58-50)55-39-9-8-38-45(53-15-14-52-38)46(39)68(3,4)66)43(67-2)26-42(31)61-16-12-35(13-17-61)60-20-18-59(19-21-60)28-30-22-33(23-30)32-6-7-36-34(24-32)29-62(49(36)65)41-10-11-44(63)57-48(41)64/h6-9,14-15,24-27,30,33,35,41H,5,10-13,16-23,28-29H2,1-4H3,(H,57,63,64)(H2,54,55,56,58)
• InChIKey: QXLRSGVLXFNMPC-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 178.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.97
LogP ≤ 5	7.03
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-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170134236) is 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC3CC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1.

What is the InChIKey of 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QXLRSGVLXFNMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59BrN11O5P/c1-5-31-25-40(56-50-54-27-37(51)47(58-50)55-39-9-8-38-45(53-15-14-52-38)46(39)68(3,4)66)43(67-2)26-42(31)61-16-12-35(13-17-61)60-20-18-59(19-21-60)28-30-22-33(23-30)32-6-7-36-34(24-32)29-62(49(36)65)41-10-11-44(63)57-48(41)64/h6-9,14-15,24-27,30,33,35,41H,5,10-13,16-23,28-29H2,1-4H3,(H,57,63,64)(H2,54,55,56,58).

What are the key properties of 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1004.97 g/mol, XLogP of 7.03, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[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]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170134236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).