5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C90H101F12N29O16 — CID 162264160

About 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 162264160) has the molecular formula C90H101F12N29O16 and a molecular weight of 2072.96 g/mol. Its IUPAC name is 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162264160
• Molecular Formula: C90H101F12N29O16
• Molecular Weight: 2072.96 g/mol
• Exact Mass: 2071.78
• IUPAC Name: 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C.C.CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccncc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)OC)cn3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(N)nc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccnc3OC)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N7O3.C20H23N7O2.C20H21N7O2.C19H22N8O.4C2HF3O2.2CH4/c1-3-4-9-27-18-17(25-21(27)26-10-7-22-8-11-26)13-24-28(19(18)29)14-16-6-5-15(12-23-16)20(30)31-2;1-3-4-10-26-17-16(24-20(26)25-11-8-21-9-12-25)13-23-27(19(17)28)14-15-6-5-7-22-18(15)29-2;1-2-3-10-26-18-16(24-20(26)25-11-8-22-9-12-25)13-23-27(19(18)29)14-17(28)15-4-6-21-7-5-15;1-2-3-8-26-17-15(24-19(26)25-9-6-21-7-10-25)12-23-27(18(17)28)13-14-4-5-16(20)22-11-14;4*3-2(4,5)1(6)7;;/h5-6,12-13,22H,7-11,14H2,1-2H3;5-7,13,21H,8-12,14H2,1-2H3;4-7,13,22H,8-12,14H2,1H3;4-5,11-12,21H,6-10,13H2,1H3,(H2,20,22);4*(H,6,7);2*1H4
• InChIKey: NCHUHAVNDDMYGB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 551.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 19
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2072.96
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 162264160) is 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is C.C.CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccncc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(C(=O)OC)cn3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(N)nc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3cccnc3OC)c(=O)c21.O=C(O)C(F)(F)F.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 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is NCHUHAVNDDMYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3.C20H23N7O2.C20H21N7O2.C19H22N8O.4C2HF3O2.2CH4/c1-3-4-9-27-18-17(25-21(27)26-10-7-22-8-11-26)13-24-28(19(18)29)14-16-6-5-15(12-23-16)20(30)31-2;1-3-4-10-26-17-16(24-20(26)25-11-8-21-9-12-25)13-23-27(19(17)28)14-15-6-5-7-22-18(15)29-2;1-2-3-10-26-18-16(24-20(26)25-11-8-22-9-12-25)13-23-27(19(18)29)14-17(28)15-4-6-21-7-5-15;1-2-3-8-26-17-15(24-19(26)25-9-6-21-7-10-25)12-23-27(18(17)28)13-14-4-5-16(20)22-11-14;4*3-2(4,5)1(6)7;;/h5-6,12-13,22H,7-11,14H2,1-2H3;5-7,13,21H,8-12,14H2,1-2H3;4-7,13,22H,8-12,14H2,1H3;4-5,11-12,21H,6-10,13H2,1H3,(H2,20,22);4*(H,6,7);2*1H4.

What are the key properties of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2072.96 g/mol, XLogP of 4.89, 19 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-[(2-methoxy-3-pyridinyl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(2-oxo-2-pyridin-4-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;methyl 6-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162264160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).