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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C102H141F3N28O16 — CID 158388079

About 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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 158388079) has the molecular formula C102H141F3N28O16 and a molecular weight of 2072.42 g/mol. Its IUPAC name is 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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: 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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: 158388079
• Molecular Formula: C102H141F3N28O16
• Molecular Weight: 2072.42 g/mol
• Exact Mass: 2071.10
• IUPAC Name: 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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(NC)C2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCN(C)CC2)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.C16H22N6O.C15H22N6O3.C15H20N6O.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;1-4-5-9-22-14-13(10-18-20(3)15(14)23)19-16(22)21-8-6-7-12(11-21)17-2;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;1-4-5-6-21-13-12(11-16-19(3)14(13)22)17-15(21)20-9-7-18(2)8-10-20;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;10,12,17H,6-9,11H2,1-3H3;9H,5-8H2,1-4H3,(H,17,18);11H,6-10H2,1-3H3;8,11H,4-7H2,1-3H3,(H,12,13);(H,6,7)
• InChIKey: XFCNPVFXLKJMJV-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 464.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 12
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2072.42
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	6
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 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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 158388079) is 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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(NC)C2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCN(C)CC2)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 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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 XFCNPVFXLKJMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4.C19H26N6O3.C16H22N6O.C15H22N6O3.C15H20N6O.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;1-4-5-9-22-14-13(10-18-20(3)15(14)23)19-16(22)21-8-6-7-12(11-21)17-2;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;1-4-5-6-21-13-12(11-16-19(3)14(13)22)17-15(21)20-9-7-18(2)8-10-20;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;10,12,17H,6-9,11H2,1-3H3;9H,5-8H2,1-4H3,(H,17,18);11H,6-10H2,1-3H3;8,11H,4-7H2,1-3H3,(H,12,13);(H,6,7).

What are the key properties of 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;9H-fluoren-9-ylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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 2072.42 g/mol, XLogP of 8.99, 12 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[3-(methylamino)piperidin-1-yl]imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-methyl-2-(4-methylpiperazin-1-yl)imidazo[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 158388079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).