3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H57BrFN10O5P — CID 163296755

IUPAC3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC3(CCN(CCCCCC#Cc4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIInChI=1S/C51H57BrFN10O5P/c1-32-26-40(58-50-56-30-37(52)47(60-50)57-39-12-11-38-45(55-20-19-54-38)46(39)69(3,4)67)43(68-2)29-42(32)62-24-17-51(18-25-62)15-22-61(23-16-51)21-9-7-5-6-8-10-33-27-34(53)28-35-36(33)31-63(49(35)66)41-13-14-44(64)59-48(41)65/h11-12,19-20,26-30,41H,5-7,9,13-18,21-25,31H2,1-4H3,(H,59,64,65)(H2,56,57,58,60)
InChIKeySVKGKGKDEIRHAM-UHFFFAOYSA-N
MW1019.96 g/mol
LogP8.43
Rot. Bonds13

About 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163296755) has the molecular formula C51H57BrFN10O5P and a molecular weight of 1019.96 g/mol. Its IUPAC name is 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID163296755
Molecular FormulaC51H57BrFN10O5P
Molecular Weight1019.96 g/mol
Exact Mass1018.34
IUPAC Name3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC3(CCN(CCCCCC#Cc4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIInChI=1S/C51H57BrFN10O5P/c1-32-26-40(58-50-56-30-37(52)47(60-50)57-39-12-11-38-45(55-20-19-54-38)46(39)69(3,4)67)43(68-2)29-42(32)62-24-17-51(18-25-62)15-22-61(23-16-51)21-9-7-5-6-8-10-33-27-34(53)28-35-36(33)31-63(49(35)66)41-13-14-44(64)59-48(41)65/h11-12,19-20,26-30,41H,5-7,9,13-18,21-25,31H2,1-4H3,(H,59,64,65)(H2,56,57,58,60)
InChIKeySVKGKGKDEIRHAM-UHFFFAOYSA-N
XLogP8.43
TPSA174.88 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.96
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

Analyze 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163296755) is 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC3(CCN(CCCCCC#Cc4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.
What is the InChIKey of 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SVKGKGKDEIRHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57BrFN10O5P/c1-32-26-40(58-50-56-30-37(52)47(60-50)57-39-12-11-38-45(55-20-19-54-38)46(39)69(3,4)67)43(68-2)29-42(32)62-24-17-51(18-25-62)15-22-61(23-16-51)21-9-7-5-6-8-10-33-27-34(53)28-35-36(33)31-63(49(35)66)41-13-14-44(64)59-48(41)65/h11-12,19-20,26-30,41H,5-7,9,13-18,21-25,31H2,1-4H3,(H,59,64,65)(H2,56,57,58,60).
What are the key properties of 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1019.96 g/mol, XLogP of 8.43, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[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]hept-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163296755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).