3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H55BrN9O7P — CID 172541437

About 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172541437) has the molecular formula C48H55BrN9O7P and a molecular weight of 980.90 g/mol. Its IUPAC name is 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 172541437
• Molecular Formula: C48H55BrN9O7P
• Molecular Weight: 980.90 g/mol
• Exact Mass: 979.31
• IUPAC Name: 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1
• InChI: InChI=1S/C48H55BrN9O7P/c1-30-26-37(52-48-50-28-35(49)45(54-48)51-36-11-13-40-43(65-25-24-64-40)44(36)66(3,4)62)41(63-2)27-39(30)57-18-15-32(16-19-57)56-22-20-55(21-23-56)17-6-5-8-31-9-7-10-33-34(31)29-58(47(33)61)38-12-14-42(59)53-46(38)60/h7,9-11,13,26-28,32,38H,6,12,14-25,29H2,1-4H3,(H,53,59,60)(H2,50,51,52,54)
• InChIKey: HTSWNTJYUTYMFH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 170.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.90
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172541437) is 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1.

What is the InChIKey of 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HTSWNTJYUTYMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55BrN9O7P/c1-30-26-37(52-48-50-28-35(49)45(54-48)51-36-11-13-40-43(65-25-24-64-40)44(36)66(3,4)62)41(63-2)27-39(30)57-18-15-32(16-19-57)56-22-20-55(21-23-56)17-6-5-8-31-9-7-10-33-34(31)29-58(47(33)61)38-12-14-42(59)53-46(38)60/h7,9-11,13,26-28,32,38H,6,12,14-25,29H2,1-4H3,(H,53,59,60)(H2,50,51,52,54).

What are the key properties of 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 980.90 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172541437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).