5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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)

C98H104F12N32O17 — CID 158962804

About 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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 158962804) has the molecular formula C98H104F12N32O17 and a molecular weight of 2230.09 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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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: 158962804
• Molecular Formula: C98H104F12N32O17
• Molecular Weight: 2230.09 g/mol
• Exact Mass: 2228.81
• IUPAC Name: 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3c(C#N)cc(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3c(C#N)cc(C(=O)NC)cc3OCC)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.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/C25H28N8O3.C24H23N9O2.C21H23N7O3.C19H22N8O.4C2HF3O2.CH4/c1-4-6-9-32-22-20(30-25(32)31-10-7-28-8-11-31)15-29-33(24(22)35)16-19-18(14-26)12-17(23(34)27-3)13-21(19)36-5-2;1-3-4-7-32-21-20(30-24(32)31-8-5-28-6-9-31)14-29-33(23(21)35)15-19-17(12-25)10-16(22(34)27-2)11-18(19)13-26;1-3-4-9-27-18-17(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;1-2-3-8-26-17-15(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;/h12-13,15,28H,5,7-11,16H2,1-3H3,(H,27,34);10-11,14,28H,5-9,15H2,1-2H3,(H,27,34);5-6,12-13,22H,7-11,14H2,1-2H3;4-5,11-12,21H,6-10,13H2,1H3,(H2,20,22);4*(H,6,7);1H4
• InChIKey: JZRBFNSLUQOGJG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 638.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 43
• Rotatable Bonds: 21
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2230.09
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	43

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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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 158962804) is 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3c(C#N)cc(C(=O)NC)cc3C#N)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(Cc3c(C#N)cc(C(=O)NC)cc3OCC)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.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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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 JZRBFNSLUQOGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3.C24H23N9O2.C21H23N7O3.C19H22N8O.4C2HF3O2.CH4/c1-4-6-9-32-22-20(30-25(32)31-10-7-28-8-11-31)15-29-33(24(22)35)16-19-18(14-26)12-17(23(34)27-3)13-21(19)36-5-2;1-3-4-7-32-21-20(30-24(32)31-8-5-28-6-9-31)14-29-33(23(21)35)15-19-17(12-25)10-16(22(34)27-2)11-18(19)13-26;1-3-4-9-27-18-17(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;1-2-3-8-26-17-15(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;/h12-13,15,28H,5,7-11,16H2,1-3H3,(H,27,34);10-11,14,28H,5-9,15H2,1-2H3,(H,27,34);5-6,12-13,22H,7-11,14H2,1-2H3;4-5,11-12,21H,6-10,13H2,1H3,(H2,20,22);4*(H,6,7);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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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 2230.09 g/mol, XLogP of 4.36, 21 rotatable bonds, 11 hydrogen bond donors, and 43 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;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-cyano-5-ethoxy-N-methylbenzamide;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3,5-dicyano-N-methylbenzamide;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 158962804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).