N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide

C51H55BrFN13O7S — CID 176856662

About N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide

N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide (PubChem CID 176856662) has the molecular formula C51H55BrFN13O7S and a molecular weight of 1093.05 g/mol. Its IUPAC name is N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide
• PubChem CID: 176856662
• Molecular Formula: C51H55BrFN13O7S
• Molecular Weight: 1093.05 g/mol
• Exact Mass: 1091.32
• IUPAC Name: N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(CCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C51H55BrFN13O7S/c1-31(53)48(68)58-39-27-40(59-51-56-29-36(52)47(61-51)57-38-13-12-37-45(55-19-18-54-37)46(38)62(2)74(4,71)72)43(73-3)28-42(39)65-21-16-33(17-22-65)64-25-23-63(24-26-64)20-7-5-6-9-32-10-8-11-34-35(32)30-66(50(34)70)41-14-15-44(67)60-49(41)69/h8,10-13,18-19,27-29,33,41H,1,5,7,14-17,20-26,30H2,2-4H3,(H,58,68)(H,60,67,69)(H2,56,57,59,61)
• InChIKey: IMMSYNQUVPMXJG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 227.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.05
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide (CID 176856662) is N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(CCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide?

The InChIKey is IMMSYNQUVPMXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55BrFN13O7S/c1-31(53)48(68)58-39-27-40(59-51-56-29-36(52)47(61-51)57-38-13-12-37-45(55-19-18-54-37)46(38)62(2)74(4,71)72)43(73-3)28-42(39)65-21-16-33(17-22-65)64-25-23-63(24-26-64)20-7-5-6-9-32-10-8-11-34-35(32)30-66(50(34)70)41-14-15-44(67)60-49(41)69/h8,10-13,18-19,27-29,33,41H,1,5,7,14-17,20-26,30H2,2-4H3,(H,58,68)(H,60,67,69)(H2,56,57,59,61).

What are the key properties of N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide?

N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide has a molecular weight of 1093.05 g/mol, XLogP of 5.67, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-bromo-4-[[5-[methyl(methylsulfonyl)amino]quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 176856662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).