4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione

C50H54BrN10O7P — CID 167574032

About 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione

4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione (PubChem CID 167574032) has the molecular formula C50H54BrN10O7P and a molecular weight of 1017.92 g/mol. Its IUPAC name is 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione
• PubChem CID: 167574032
• Molecular Formula: C50H54BrN10O7P
• Molecular Weight: 1017.92 g/mol
• Exact Mass: 1016.31
• IUPAC Name: 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione
• SMILES: CCc1cc(C#CCOCCN2CCC3(CC2)CCN(c2ccc(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)c(OC)c2)CC3)c2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C50H54BrN10O7P/c1-5-31-27-32(42-34(28-31)47(64)61(48(42)65)39-12-13-41(62)57-46(39)63)7-6-25-68-26-24-59-20-14-50(15-21-59)16-22-60(23-17-50)33-8-9-36(40(29-33)67-2)56-49-54-30-35(51)45(58-49)55-38-11-10-37-43(53-19-18-52-37)44(38)69(3,4)66/h8-11,18-19,27-30,39H,5,12-17,20-26H2,1-4H3,(H,57,62,63)(H2,54,55,56,58)
• InChIKey: ZWFCMLWFVUHYTB-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 201.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.92
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione?

The IUPAC name of 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione (CID 167574032) is 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione.

What is the SMILES notation for 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione?

The canonical SMILES for 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione is CCc1cc(C#CCOCCN2CCC3(CC2)CCN(c2ccc(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)c(OC)c2)CC3)c2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione?

The InChIKey is ZWFCMLWFVUHYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54BrN10O7P/c1-5-31-27-32(42-34(28-31)47(64)61(48(42)65)39-12-13-41(62)57-46(39)63)7-6-25-68-26-24-59-20-14-50(15-21-59)16-22-60(23-17-50)33-8-9-36(40(29-33)67-2)56-49-54-30-35(51)45(58-49)55-38-11-10-37-43(53-19-18-52-37)44(38)69(3,4)66/h8-11,18-19,27-30,39H,5,12-17,20-26H2,1-4H3,(H,57,62,63)(H2,54,55,56,58).

What are the key properties of 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione?

4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione has a molecular weight of 1017.92 g/mol, XLogP of 6.64, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-6-ethylisoindole-1,3-dione is sourced from PubChem (CID 167574032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).