3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)

C66H67F9N18O11 — CID 157483636

IUPAC3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)n[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(CC(=O)O)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6O3.C20H22N6O.C19H20N6O.3C2HF3O2/c1-2-3-11-26-19-18(23-21(26)25-12-9-22-10-13-25)17(15-7-5-4-6-8-15)24-27(20(19)30)14-16(28)29;1-3-4-12-26-18-17(22-20(26)25-13-10-21-11-14-25)16(23-24(2)19(18)27)15-8-6-5-7-9-15;1-2-3-11-25-17-16(21-19(25)24-12-9-20-10-13-24)15(22-23-18(17)26)14-7-5-4-6-8-14;3*3-2(4,5)1(6)7/h4-8,22H,9-14H2,1H3,(H,28,29);5-9,21H,10-14H2,1-2H3;4-8,20H,9-13H2,1H3,(H,23,26);3*(H,6,7)
InChIKeyXXWARHWVGSGRAJ-UHFFFAOYSA-N
MW1459.36 g/mol
LogP5.13
Rot. Bonds11

About 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)

3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 157483636) has the molecular formula C66H67F9N18O11 and a molecular weight of 1459.36 g/mol. Its IUPAC name is 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)
PubChem CID157483636
Molecular FormulaC66H67F9N18O11
Molecular Weight1459.36 g/mol
Exact Mass1458.51
IUPAC Name3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)n[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(CC(=O)O)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6O3.C20H22N6O.C19H20N6O.3C2HF3O2/c1-2-3-11-26-19-18(23-21(26)25-12-9-22-10-13-25)17(15-7-5-4-6-8-15)24-27(20(19)30)14-16(28)29;1-3-4-12-26-18-17(22-20(26)25-13-10-21-11-14-25)16(23-24(2)19(18)27)15-8-6-5-7-9-15;1-2-3-11-25-17-16(21-19(25)24-12-9-20-10-13-24)15(22-23-18(17)26)14-7-5-4-6-8-14;3*3-2(4,5)1(6)7/h4-8,22H,9-14H2,1H3,(H,28,29);5-9,21H,10-14H2,1-2H3;4-8,20H,9-13H2,1H3,(H,23,26);3*(H,6,7)
InChIKeyXXWARHWVGSGRAJ-UHFFFAOYSA-N
XLogP5.13
TPSA364.00 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001459.36
LogP ≤ 55.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[2-(3-But-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetyl] 2,2,2-trifluoroacetate
CID 57472826
2-(3-But-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68455882
1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;2,2,2-trifluoroacetic acid
CID 68457365
3-But-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 68457561
[[(1S,2S)-2-[4-[(2R)-4-benzyl-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]amino]-[(1S,2S)-2-[4-[(2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
CID 87646739
tert-butyl 4-(1-but-2-ynyl-7-oxo-4-phenyl-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)
CID 157338188
2-Amino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 157700896
2-[(3-But-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)
CID 157934978
N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 158222369
2-(3-Aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 158610222
2-Amino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
CID 158983310
2-[(3-Benzyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile;3-but-2-enyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-3-pent-2-enyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;5-methyl-2-piperazin-1-yl-3-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 159055259

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) (CID 157483636) is 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)n[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c(-c3ccccc3)nn(CC(=O)O)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XXWARHWVGSGRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3.C20H22N6O.C19H20N6O.3C2HF3O2/c1-2-3-11-26-19-18(23-21(26)25-12-9-22-10-13-25)17(15-7-5-4-6-8-15)24-27(20(19)30)14-16(28)29;1-3-4-12-26-18-17(22-20(26)25-13-10-21-11-14-25)16(23-24(2)19(18)27)15-8-6-5-7-9-15;1-2-3-11-25-17-16(21-19(25)24-12-9-20-10-13-24)15(22-23-18(17)26)14-7-5-4-6-8-14;3*3-2(4,5)1(6)7/h4-8,22H,9-14H2,1H3,(H,28,29);5-9,21H,10-14H2,1-2H3;4-8,20H,9-13H2,1H3,(H,23,26);3*(H,6,7).
What are the key properties of 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid)?
3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1459.36 g/mol, XLogP of 5.13, 11 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-methyl-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-(3-but-2-ynyl-4-oxo-7-phenyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetic acid;1-but-2-ynyl-4-phenyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157483636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).