N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C50H58BrN15O6S — CID 176569001

About N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 176569001) has the molecular formula C50H58BrN15O6S and a molecular weight of 1077.08 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 176569001
• Molecular Formula: C50H58BrN15O6S
• Molecular Weight: 1077.08 g/mol
• Exact Mass: 1075.36
• IUPAC Name: N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(CC4CN(c5ccc6c(c5)CN(C5CCC(=O)NC5O)C6=O)C4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1
• InChI: InChI=1S/C50H58BrN15O6S/c1-61-28-32(23-55-61)36-21-40(57-50-54-24-37(51)47(59-50)56-39-7-6-38-45(53-13-12-52-38)46(39)60-73(3,70)71)43(72-2)22-42(36)64-14-10-33(11-15-64)63-18-16-62(17-19-63)25-30-26-65(27-30)34-4-5-35-31(20-34)29-66(49(35)69)41-8-9-44(67)58-48(41)68/h4-7,12-13,20-24,28,30,33,41,48,60,68H,8-11,14-19,25-27,29H2,1-3H3,(H,58,67)(H2,54,56,57,59)
• InChIKey: BKCBTMIZGHHPSM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 231.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.08
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 176569001) is N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is COc1cc(N2CCC(N3CCN(CC4CN(c5ccc6c(c5)CN(C5CCC(=O)NC5O)C6=O)C4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1.

What is the InChIKey of N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is BKCBTMIZGHHPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58BrN15O6S/c1-61-28-32(23-55-61)36-21-40(57-50-54-24-37(51)47(59-50)56-39-7-6-38-45(53-13-12-52-38)46(39)60-73(3,70)71)43(72-2)22-42(36)64-14-10-33(11-15-64)63-18-16-62(17-19-63)25-30-26-65(27-30)34-4-5-35-31(20-34)29-66(49(35)69)41-8-9-44(67)58-48(41)68/h4-7,12-13,20-24,28,30,33,41,48,60,68H,8-11,14-19,25-27,29H2,1-3H3,(H,58,67)(H2,54,56,57,59).

What are the key properties of N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 1077.08 g/mol, XLogP of 4.73, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 176569001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).