4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C51H60BrN10O7P — CID 163296763

About 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 163296763) has the molecular formula C51H60BrN10O7P and a molecular weight of 1035.98 g/mol. Its IUPAC name is 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 163296763
• Molecular Formula: C51H60BrN10O7P
• Molecular Weight: 1035.98 g/mol
• Exact Mass: 1034.36
• IUPAC Name: 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC3(CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C51H60BrN10O7P/c1-32-29-37(57-50-55-31-34(52)46(59-50)56-36-14-13-35-44(54-22-21-53-35)45(36)70(3,4)67)41(68-2)30-39(32)61-26-19-51(20-27-61)17-24-60(25-18-51)23-8-6-5-7-9-28-69-40-12-10-11-33-43(40)49(66)62(48(33)65)38-15-16-42(63)58-47(38)64/h10-14,21-22,29-31,38H,5-9,15-20,23-28H2,1-4H3,(H,58,63,64)(H2,55,56,57,59)
• InChIKey: BMLVZHPXEMBOSS-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 201.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.98
LogP ≤ 5	8.35
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 163296763) is 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC3(CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BMLVZHPXEMBOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60BrN10O7P/c1-32-29-37(57-50-55-31-34(52)46(59-50)56-36-14-13-35-44(54-22-21-53-35)45(36)70(3,4)67)41(68-2)30-39(32)61-26-19-51(20-27-61)17-24-60(25-18-51)23-8-6-5-7-9-28-69-40-12-10-11-33-43(40)49(66)62(48(33)65)38-15-16-42(63)58-47(38)64/h10-14,21-22,29-31,38H,5-9,15-20,23-28H2,1-4H3,(H,58,63,64)(H2,55,56,57,59).

What are the key properties of 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1035.98 g/mol, XLogP of 8.35, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 163296763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).