2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid

C100H137F3N28O16 — CID 158359845

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid (PubChem CID 158359845) has the molecular formula C100H137F3N28O16 and a molecular weight of 2044.37 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;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;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid
• PubChem CID: 158359845
• Molecular Formula: C100H137F3N28O16
• Molecular Weight: 2044.37 g/mol
• Exact Mass: 2043.07
• IUPAC Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.CC(C)(C)OC(=O)NC1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.CC(C)(C)OC(=O)NC1CCCNC1.Cn1ncc2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30N2O4.C19H26N6O3.C15H22N6O3.C15H20N6O.C14H18N6O.C10H20N2O2.C2HF3O2/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;1-6-7-8-25-15-14(13-20-22(5)16(15)26)21-17(25)23-9-11-24(12-10-23)18(27)28-19(2,3)4;1-15(2,3)24-14(23)21-7-5-20(6-8-21)13-17-10-9-16-19(4)12(22)11(10)18-13;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;3-2(4,5)1(6)7/h4-7,10-13,17,22H,8-9,14-16H2,1-3H3,(H,26,28);13H,8-12H2,1-5H3;9H,5-8H2,1-4H3,(H,17,18);9,11H,5-8,10,16H2,1-2H3;10,15H,5-9H2,1-2H3;8,11H,4-7H2,1-3H3,(H,12,13);(H,6,7)
• InChIKey: UEZWYVJGUPQXHJ-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 487.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 11
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2044.37
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;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;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid (CID 158359845) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;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;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;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;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCCC(N)C2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.CC(C)(C)OC(=O)NC1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.CC(C)(C)OC(=O)NC1CCCNC1.Cn1ncc2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc2c1=O.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;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid?

The InChIKey is UEZWYVJGUPQXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4.C19H26N6O3.C15H22N6O3.C15H20N6O.C14H18N6O.C10H20N2O2.C2HF3O2/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;1-6-7-8-25-15-14(13-20-22(5)16(15)26)21-17(25)23-9-11-24(12-10-23)18(27)28-19(2,3)4;1-15(2,3)24-14(23)21-7-5-20(6-8-21)13-17-10-9-16-19(4)12(22)11(10)18-13;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;3-2(4,5)1(6)7/h4-7,10-13,17,22H,8-9,14-16H2,1-3H3,(H,26,28);13H,8-12H2,1-5H3;9H,5-8H2,1-4H3,(H,17,18);9,11H,5-8,10,16H2,1-2H3;10,15H,5-9H2,1-2H3;8,11H,4-7H2,1-3H3,(H,12,13);(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;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid?

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid has a molecular weight of 2044.37 g/mol, XLogP of 8.39, 11 rotatable bonds, 7 hydrogen bond donors, and 37 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;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158359845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).