2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

C105H137F6N29O16 — CID 158550971

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158550971) has the molecular formula C105H137F6N29O16 and a molecular weight of 2175.43 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158550971
• Molecular Formula: C105H137F6N29O16
• Molecular Weight: 2175.43 g/mol
• Exact Mass: 2174.07
• IUPAC Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC(C)(C)OC(=O)NC1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.CC(C)(C)OC(=O)NC1CCCNC1.CC(C)=CCn1c(N2CCCC(N)C2)nc2cnn(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30N2O4.C21H23N7O3.C16H24N6O.C15H20N6O.C14H18N6O.C10H20N2O2.2C2HF3O2/c1-25(2,3)31-23(28)26-17-9-8-14-27(15-17)24(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22;1-3-4-11-28-16-18(24-20(28)27-12-9-23-10-13-27)25-21(26(2)19(16)30)31-15-8-6-5-7-14(15)17(22)29;1-11(2)6-8-22-14-13(9-18-20(3)15(14)23)19-16(22)21-7-4-5-12(17)10-21;1-3-4-8-21-13-12(9-17-19(2)14(13)22)18-15(21)20-7-5-6-11(16)10-20;1-3-4-7-20-12-11(10-16-18(2)13(12)21)17-14(20)19-8-5-15-6-9-19;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;2*3-2(4,5)1(6)7/h4-7,10-13,17,22H,8-9,14-16H2,1-3H3,(H,26,28);5-8,23H,9-13H2,1-2H3,(H2,22,29);6,9,12H,4-5,7-8,10,17H2,1-3H3;9,11H,5-8,10,16H2,1-2H3;10,15H,5-9H2,1-2H3;8,11H,4-7H2,1-3H3,(H,12,13);2*(H,6,7)
• InChIKey: FVTBXUFTZTXUSA-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 545.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 16
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2175.43
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 158550971) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCC(N)C2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC(C)(C)OC(=O)NC1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.CC(C)(C)OC(=O)NC1CCCNC1.CC(C)=CCn1c(N2CCCC(N)C2)nc2cnn(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FVTBXUFTZTXUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4.C21H23N7O3.C16H24N6O.C15H20N6O.C14H18N6O.C10H20N2O2.2C2HF3O2/c1-25(2,3)31-23(28)26-17-9-8-14-27(15-17)24(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22;1-3-4-11-28-16-18(24-20(28)27-12-9-23-10-13-27)25-21(26(2)19(16)30)31-15-8-6-5-7-14(15)17(22)29;1-11(2)6-8-22-14-13(9-18-20(3)15(14)23)19-16(22)21-7-4-5-12(17)10-21;1-3-4-8-21-13-12(9-17-19(2)14(13)22)18-15(21)20-7-5-6-11(16)10-20;1-3-4-7-20-12-11(10-16-18(2)13(12)21)17-14(20)19-8-5-15-6-9-19;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;2*3-2(4,5)1(6)7/h4-7,10-13,17,22H,8-9,14-16H2,1-3H3,(H,26,28);5-8,23H,9-13H2,1-2H3,(H2,22,29);6,9,12H,4-5,7-8,10,17H2,1-3H3;9,11H,5-8,10,16H2,1-2H3;10,15H,5-9H2,1-2H3;8,11H,4-7H2,1-3H3,(H,12,13);2*(H,6,7).

What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2175.43 g/mol, XLogP of 8.58, 16 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-(3-aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;tert-butyl N-piperidin-3-ylcarbamate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158550971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).