6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline

C68H73BBrF2IN18O4P2 — CID 163590458

IUPAC6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
SMILESBrc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.C.C.C.C.CC1(C)OB(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)OC1(C)C.CP(C)(=O)c1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F.CP(C)(=O)c1ccc(I)cc1F
InChIInChI=1S/C22H18FN6OP.C20H21BN6O2.C14H9BrN6.C8H9FIOP.4CH4/c1-31(2,30)20-8-6-16(11-17(20)23)19-12-25-21-22(26-19)29(28-27-21)13-14-5-7-18-15(10-14)4-3-9-24-18;1-19(2)20(3,4)29-21(28-19)16-11-23-17-18(24-16)27(26-25-17)12-13-7-8-15-14(10-13)6-5-9-22-15;15-12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11;1-12(2,11)8-4-3-6(10)5-7(8)9;;;;/h3-12H,13H2,1-2H3;5-11H,12H2,1-4H3;1-7H,8H2;3-5H,1-2H3;4*1H4
InChIKeyGPCWISHUCKPVLU-UHFFFAOYSA-N
MW1524.02 g/mol
LogP13.79
Rot. Bonds10

About 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline

6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline (PubChem CID 163590458) has the molecular formula C68H73BBrF2IN18O4P2 and a molecular weight of 1524.02 g/mol. Its IUPAC name is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
PubChem CID163590458
Molecular FormulaC68H73BBrF2IN18O4P2
Molecular Weight1524.02 g/mol
Exact Mass1522.38
IUPAC Name6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
SMILESBrc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.C.C.C.C.CC1(C)OB(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)OC1(C)C.CP(C)(=O)c1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F.CP(C)(=O)c1ccc(I)cc1F
InChIInChI=1S/C22H18FN6OP.C20H21BN6O2.C14H9BrN6.C8H9FIOP.4CH4/c1-31(2,30)20-8-6-16(11-17(20)23)19-12-25-21-22(26-19)29(28-27-21)13-14-5-7-18-15(10-14)4-3-9-24-18;1-19(2)20(3,4)29-21(28-19)16-11-23-17-18(24-16)27(26-25-17)12-13-7-8-15-14(10-13)6-5-9-22-15;15-12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11;1-12(2,11)8-4-3-6(10)5-7(8)9;;;;/h3-12H,13H2,1-2H3;5-11H,12H2,1-4H3;1-7H,8H2;3-5H,1-2H3;4*1H4
InChIKeyGPCWISHUCKPVLU-UHFFFAOYSA-N
XLogP13.79
TPSA260.74 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.02
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline with MolForge

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Related Compounds

6-[[5-[1-[[[7-[[5-(3-Dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinolin-3-yl]methyl-methylphosphoryl]methyl]-5-fluoropyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-7-fluoroquinoline
CID 153611230
2-[[[4-[3-[Difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl-methylphosphoryl]methyl]-6-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]-difluoromethyl]quinoline
CID 153611317
3-[Difluoro(indolizin-6-yl)methyl]-6-(3-dimethylphosphorylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[[5-[(4-dimethylphosphoryl-3-fluorophenyl)methyl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;tris(6-[[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline);5-(3-dimethylphosphorylphenyl)-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine;6-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 163520297
1-[[[4-[3-[Difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium
CID 175621845
6-[[5-(2-Fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane
CID 91052846
6-[[5-(2-Dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline
CID 149476713
6-[[5-[1-(Dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline
CID 153611223
6-[2-[5-(3-Dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline
CID 154936612
Dichloropalladium;(2-fluorophenyl)boronic acid;6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;bis(triphenylphosphane)
CID 157435212
6-[(5-Bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157451823
8-Bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-phenyl-8-quinolin-6-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157831061
6-Bromo-5-(8-fluoroquinolin-6-yl)imidazo[1,2-a]pyrazin-8-amine;5-(8-fluoroquinolin-6-yl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158034720

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline (CID 163590458) is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline is Brc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.C.C.C.C.CC1(C)OB(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)OC1(C)C.CP(C)(=O)c1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F.CP(C)(=O)c1ccc(I)cc1F.
What is the InChIKey of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
The InChIKey is GPCWISHUCKPVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN6OP.C20H21BN6O2.C14H9BrN6.C8H9FIOP.4CH4/c1-31(2,30)20-8-6-16(11-17(20)23)19-12-25-21-22(26-19)29(28-27-21)13-14-5-7-18-15(10-14)4-3-9-24-18;1-19(2)20(3,4)29-21(28-19)16-11-23-17-18(24-16)27(26-25-17)12-13-7-8-15-14(10-13)6-5-9-22-15;15-12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11;1-12(2,11)8-4-3-6(10)5-7(8)9;;;;/h3-12H,13H2,1-2H3;5-11H,12H2,1-4H3;1-7H,8H2;3-5H,1-2H3;4*1H4.
What are the key properties of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline has a molecular weight of 1524.02 g/mol, XLogP of 13.79, 10 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;1-dimethylphosphoryl-2-fluoro-4-iodobenzene;6-[[5-(4-dimethylphosphoryl-3-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;methane;6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline is sourced from PubChem (CID 163590458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).