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

C49H53BrFN10O6P — CID 163296801

IUPAC3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC3(CCN(CCOCC#Cc4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIInChI=1S/C49H53BrFN10O6P/c1-30-24-38(56-48-54-28-35(50)45(58-48)55-37-8-7-36-43(53-16-15-52-36)44(37)68(3,4)65)41(66-2)27-40(30)60-19-13-49(14-20-60)11-17-59(18-12-49)21-23-67-22-5-6-31-25-32(51)26-33-34(31)29-61(47(33)64)39-9-10-42(62)57-46(39)63/h7-8,15-16,24-28,39H,9-14,17-23,29H2,1-4H3,(H,57,62,63)(H2,54,55,56,58)
InChIKeyDFIOQIVGVDDXNG-UHFFFAOYSA-N
MW1007.90 g/mol
LogP6.89
Rot. Bonds12

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

3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163296801) has the molecular formula C49H53BrFN10O6P and a molecular weight of 1007.90 g/mol. Its IUPAC name is 3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID163296801
Molecular FormulaC49H53BrFN10O6P
Molecular Weight1007.90 g/mol
Exact Mass1006.31
IUPAC Name3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC3(CCN(CCOCC#Cc4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIInChI=1S/C49H53BrFN10O6P/c1-30-24-38(56-48-54-28-35(50)45(58-48)55-37-8-7-36-43(53-16-15-52-36)44(37)68(3,4)65)41(66-2)27-40(30)60-19-13-49(14-20-60)11-17-59(18-12-49)21-23-67-22-5-6-31-25-32(51)26-33-34(31)29-61(47(33)64)39-9-10-42(62)57-46(39)63/h7-8,15-16,24-28,39H,9-14,17-23,29H2,1-4H3,(H,57,62,63)(H2,54,55,56,58)
InChIKeyDFIOQIVGVDDXNG-UHFFFAOYSA-N
XLogP6.89
TPSA184.11 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.90
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-[3-[2-[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]ethoxy]prop-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-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163296801) is 3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC3(CCN(CCOCC#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-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DFIOQIVGVDDXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53BrFN10O6P/c1-30-24-38(56-48-54-28-35(50)45(58-48)55-37-8-7-36-43(53-16-15-52-36)44(37)68(3,4)65)41(66-2)27-40(30)60-19-13-49(14-20-60)11-17-59(18-12-49)21-23-67-22-5-6-31-25-32(51)26-33-34(31)29-61(47(33)64)39-9-10-42(62)57-46(39)63/h7-8,15-16,24-28,39H,9-14,17-23,29H2,1-4H3,(H,57,62,63)(H2,54,55,56,58).
What are the key properties of 3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1007.90 g/mol, XLogP of 6.89, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-[2-[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]ethoxy]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163296801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).