[6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium

C39H45BrF3N11O4P+ — CID 165124701

About [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium

[6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium (PubChem CID 165124701) has the molecular formula C39H45BrF3N11O4P+ and a molecular weight of 899.73 g/mol. Its IUPAC name is [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium.

Molecular Properties

• Compound Name: [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium
• PubChem CID: 165124701
• Molecular Formula: C39H45BrF3N11O4P+
• Molecular Weight: 899.73 g/mol
• Exact Mass: 898.25
• IUPAC Name: [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium
• SMILES: COc1cc(N2CCN(C3CC4(CCNCC4)C3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2[P+](C)(C)O/C(=[O+]/[O-])C(F)(F)F)n1
• InChI: InChI=1S/C39H45BrF3N11O4P/c1-52-23-24(21-48-52)26-17-30(32(56-2)18-31(26)54-15-13-53(14-16-54)25-19-38(20-25)7-9-44-10-8-38)50-37-47-22-27(40)35(51-37)49-29-6-5-28-33(46-12-11-45-28)34(29)59(3,4)58-36(57-55)39(41,42)43/h5-6,11-12,17-18,21-23,25,44H,7-10,13-16,19-20H2,1-4H3,(H2,47,49,50,51)/q+1
• InChIKey: QZKUJDXLKTYTMH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 164.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.73
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium?

The IUPAC name of [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium (CID 165124701) is [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium.

What is the SMILES notation for [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium?

The canonical SMILES for [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium is COc1cc(N2CCN(C3CC4(CCNCC4)C3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2[P+](C)(C)O/C(=[O+]/[O-])C(F)(F)F)n1.

What is the InChIKey of [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium?

The InChIKey is QZKUJDXLKTYTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45BrF3N11O4P/c1-52-23-24(21-48-52)26-17-30(32(56-2)18-31(26)54-15-13-53(14-16-54)25-19-38(20-25)7-9-44-10-8-38)50-37-47-22-27(40)35(51-37)49-29-6-5-28-33(46-12-11-45-28)34(29)59(3,4)58-36(57-55)39(41,42)43/h5-6,11-12,17-18,21-23,25,44H,7-10,13-16,19-20H2,1-4H3,(H2,47,49,50,51)/q+1.

What are the key properties of [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium?

[6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium has a molecular weight of 899.73 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-[4-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]quinoxalin-5-yl]-dimethyl-(2,2,2-trifluoro-1-oxidooxoniumylideneethoxy)phosphanium is sourced from PubChem (CID 165124701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).