tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

C80H87Cl2F6N27O12 — CID 161448044

About tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161448044) has the molecular formula C80H87Cl2F6N27O12 and a molecular weight of 1803.65 g/mol. Its IUPAC name is tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161448044
• Molecular Formula: C80H87Cl2F6N27O12
• Molecular Weight: 1803.65 g/mol
• Exact Mass: 1801.63
• IUPAC Name: tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(Cl)nc2c(=O)n(C)ncc21.CC#CCn1c(Cl)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(=O)n(C)ncc21.CC#CCn1c(N2CCNCC2)nc2c(=O)n(C)ncc21.CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(Cc3ccccc3C#N)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23N7O2.C19H26N6O3.C14H18N6O.2C10H9ClN4O.2C2HF3O2/c1-2-3-10-29-20-18(27-23(29)28-11-8-26-9-12-28)13-19(21(25)31)30(22(20)32)15-17-7-5-4-6-16(17)14-24;1-6-7-8-25-14-13-20-22(5)16(26)15(14)21-17(25)23-9-11-24(12-10-23)18(27)28-19(2,3)4;1-3-4-7-20-11-10-16-18(2)13(21)12(11)17-14(20)19-8-5-15-6-9-19;1-3-4-5-15-7-6-12-14(2)9(16)8(7)13-10(15)11;1-3-4-5-15-8-7(13-10(15)11)6-12-14(2)9(8)16;2*3-2(4,5)1(6)7/h4-7,13,26H,8-12,15H2,1H3,(H2,25,31);13H,8-12H2,1-5H3;10,15H,5-9H2,1-2H3;2*6H,5H2,1-2H3;2*(H,6,7)
• InChIKey: VSFCJLHSRDQGCT-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 455.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 11
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1803.65
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 161448044) is tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(Cl)nc2c(=O)n(C)ncc21.CC#CCn1c(Cl)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(=O)n(C)ncc21.CC#CCn1c(N2CCNCC2)nc2c(=O)n(C)ncc21.CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(Cc3ccccc3C#N)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VSFCJLHSRDQGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2.C19H26N6O3.C14H18N6O.2C10H9ClN4O.2C2HF3O2/c1-2-3-10-29-20-18(27-23(29)28-11-8-26-9-12-28)13-19(21(25)31)30(22(20)32)15-17-7-5-4-6-16(17)14-24;1-6-7-8-25-14-13-20-22(5)16(26)15(14)21-17(25)23-9-11-24(12-10-23)18(27)28-19(2,3)4;1-3-4-7-20-11-10-16-18(2)13(21)12(11)17-14(20)19-8-5-15-6-9-19;1-3-4-5-15-7-6-12-14(2)9(16)8(7)13-10(15)11;1-3-4-5-15-8-7(13-10(15)11)6-12-14(2)9(8)16;2*3-2(4,5)1(6)7/h4-7,13,26H,8-12,15H2,1H3,(H2,25,31);13H,8-12H2,1-5H3;10,15H,5-9H2,1-2H3;2*6H,5H2,1-2H3;2*(H,6,7).

What are the key properties of tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1803.65 g/mol, XLogP of 4.30, 11 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(1-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;1-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-2-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;1-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161448044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).