5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C53H60BrN14O8P — CID 175801480

About 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175801480) has the molecular formula C53H60BrN14O8P and a molecular weight of 1132.03 g/mol. Its IUPAC name is 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175801480
• Molecular Formula: C53H60BrN14O8P
• Molecular Weight: 1132.03 g/mol
• Exact Mass: 1130.36
• IUPAC Name: 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCN(C3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(=O)(OC)OC)n1
• InChI: InChI=1S/C53H60BrN14O8P/c1-63-31-33(28-58-63)37-26-42(60-53-57-29-39(54)49(62-53)59-41-8-7-40-47(56-16-15-55-40)48(41)77(73,75-3)76-4)45(74-2)27-44(37)67-23-21-66(22-24-67)34-13-17-64(18-14-34)30-32-11-19-65(20-12-32)35-5-6-36-38(25-35)52(72)68(51(36)71)43-9-10-46(69)61-50(43)70/h5-8,15-16,25-29,31-32,34,43H,9-14,17-24,30H2,1-4H3,(H,61,69,70)(H2,57,59,60,62)
• InChIKey: GBRFOZUUDBMGQB-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 234.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.03
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175801480) is 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCN(C3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(=O)(OC)OC)n1.

What is the InChIKey of 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is GBRFOZUUDBMGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60BrN14O8P/c1-63-31-33(28-58-63)37-26-42(60-53-57-29-39(54)49(62-53)59-41-8-7-40-47(56-16-15-55-40)48(41)77(73,75-3)76-4)45(74-2)27-44(37)67-23-21-66(22-24-67)34-13-17-64(18-14-34)30-32-11-19-65(20-12-32)35-5-6-36-38(25-35)52(72)68(51(36)71)43-9-10-46(69)61-50(43)70/h5-8,15-16,25-29,31-32,34,43H,9-14,17-24,30H2,1-4H3,(H,61,69,70)(H2,57,59,60,62).

What are the key properties of 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1132.03 g/mol, XLogP of 6.09, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175801480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).