5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid)

C104H133F9N30O21 — CID 157105329

About 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid)

5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 157105329) has the molecular formula C104H133F9N30O21 and a molecular weight of 2310.38 g/mol. Its IUPAC name is 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 157105329
• Molecular Formula: C104H133F9N30O21
• Molecular Weight: 2310.38 g/mol
• Exact Mass: 2309.01
• IUPAC Name: 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid)
• SMILES: C.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(C)O)c1C(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(CC(=O)c3ccccc3[N+](=O)[O-])c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccc3N)c(=O)c21.CC(C)=CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.Cn1ncc2nc(N3CCNCC3)n(CC3CC3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29N7O6.C21H23N7O2.C21H32N4O5.C15H22N6O.C14H20N6O.3C2HF3O2.CH4/c1-5-6-11-31-22-19(28-24(31)29-12-14-30(15-13-29)25(36)39-26(2,3)4)16-27-32(23(22)35)17-21(34)18-9-7-8-10-20(18)33(37)38;1-2-3-10-27-19-17(25-21(27)26-11-8-23-9-12-26)13-24-28(20(19)30)14-18(29)15-6-4-5-7-16(15)22;1-7-9-10-25-17(18(27)29-8-2)16(15(3)26)22-19(25)23-11-13-24(14-12-23)20(28)30-21(4,5)6;1-11(2)4-7-21-13-12(10-17-19(3)14(13)22)18-15(21)20-8-5-16-6-9-20;1-18-13(21)12-11(8-16-18)17-14(19-6-4-15-5-7-19)20(12)9-10-2-3-10;3*3-2(4,5)1(6)7;/h7-10,16H,11-15,17H2,1-4H3;4-7,13,23H,8-12,14,22H2,1H3;15,26H,8,10-14H2,1-6H3;4,10,16H,5-9H2,1-3H3;8,10,15H,2-7,9H2,1H3;3*(H,6,7);1H4
• InChIKey: NXSWNHNONMBUID-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 601.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 45
• Rotatable Bonds: 22
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2310.38
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid) (CID 157105329) is 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid) is C.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(C)O)c1C(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(CC(=O)c3ccccc3[N+](=O)[O-])c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(CC(=O)c3ccccc3N)c(=O)c21.CC(C)=CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.Cn1ncc2nc(N3CCNCC3)n(CC3CC3)c2c1=O.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-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is NXSWNHNONMBUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O6.C21H23N7O2.C21H32N4O5.C15H22N6O.C14H20N6O.3C2HF3O2.CH4/c1-5-6-11-31-22-19(28-24(31)29-12-14-30(15-13-29)25(36)39-26(2,3)4)16-27-32(23(22)35)17-21(34)18-9-7-8-10-20(18)33(37)38;1-2-3-10-27-19-17(25-21(27)26-11-8-23-9-12-26)13-24-28(20(19)30)14-18(29)15-6-4-5-7-16(15)22;1-7-9-10-25-17(18(27)29-8-2)16(15(3)26)22-19(25)23-11-13-24(14-12-23)20(28)30-21(4,5)6;1-11(2)4-7-21-13-12(10-17-19(3)14(13)22)18-15(21)20-8-5-16-6-9-20;1-18-13(21)12-11(8-16-18)17-14(19-6-4-15-5-7-19)20(12)9-10-2-3-10;3*3-2(4,5)1(6)7;/h7-10,16H,11-15,17H2,1-4H3;4-7,13,23H,8-12,14,22H2,1H3;15,26H,8,10-14H2,1-6H3;4,10,16H,5-9H2,1-3H3;8,10,15H,2-7,9H2,1H3;3*(H,6,7);1H4.

What are the key properties of 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid)?

5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2310.38 g/mol, XLogP of 8.14, 22 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-5-[2-(2-nitrophenyl)-2-oxoethyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-(cyclopropylmethyl)-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;methane;5-methyl-3-(3-methylbut-2-enyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157105329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).