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

C53H60ClN14O6P — CID 166095650

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

5-[4-[[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166095650) has the molecular formula C53H60ClN14O6P and a molecular weight of 1055.58 g/mol. Its IUPAC name is 5-[4-[[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166095650
• Molecular Formula: C53H60ClN14O6P
• Molecular Weight: 1055.58 g/mol
• Exact Mass: 1054.42
• IUPAC Name: 5-[4-[[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C53H60ClN14O6P/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)75(3,4)73)45(74-2)27-44(37)67-19-13-34(14-20-67)65-17-11-32(12-18-65)30-64-21-23-66(24-22-64)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: IOOIUWLWSAHDLQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 216.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.58
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of 5-[4-[[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166095650) is 5-[4-[[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

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

The InChIKey is IOOIUWLWSAHDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60ClN14O6P/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)75(3,4)73)45(74-2)27-44(37)67-19-13-34(14-20-67)65-17-11-32(12-18-65)30-64-21-23-66(24-22-64)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-[[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1055.58 g/mol, XLogP of 6.12, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166095650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).