tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;2,2,2-trifluoroacetic acid

C113H138ClF3N34O22S2 — CID 161479366

About tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 161479366) has the molecular formula C113H138ClF3N34O22S2 and a molecular weight of 2481.14 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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 161479366
• Molecular Formula: C113H138ClF3N34O22S2
• Molecular Weight: 2481.14 g/mol
• Exact Mass: 2478.98
• 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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(COCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.CC(C)(C)OC(=O)N1CCN(c2nc3c(=O)n(COCc4ccccc4)ncc3[nH]2)CC1.CN(C)S(=O)(=O)n1c(Cl)nc2c(=O)n(COCc3ccccc3)ncc21.CN(C)S(=O)(=O)n1cnc2c(=O)n(COCc3ccccc3)ncc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32N6O4.C22H28N6O4.C19H26N6O3.C15H16ClN5O4S.C15H17N5O4S.C14H18N6O.C2HF3O2/c1-5-6-12-31-22-21(17-27-32(23(22)33)19-35-18-20-10-8-7-9-11-20)28-24(31)29-13-15-30(16-14-29)25(34)36-26(2,3)4;1-22(2,3)32-21(30)27-11-9-26(10-12-27)20-24-17-13-23-28(19(29)18(17)25-20)15-31-14-16-7-5-4-6-8-16;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;1-19(2)26(23,24)21-12-8-17-20(14(22)13(12)18-15(21)16)10-25-9-11-6-4-3-5-7-11;1-18(2)25(22,23)20-10-16-14-13(20)8-17-19(15(14)21)11-24-9-12-6-4-3-5-7-12;1-3-4-7-20-12-11(10-16-18(2)13(12)21)17-14(20)19-8-5-15-6-9-19;3-2(4,5)1(6)7/h7-11,17H,12-16,18-19H2,1-4H3;4-8,13H,9-12,14-15H2,1-3H3,(H,24,25);13H,8-12H2,1-5H3;3-8H,9-10H2,1-2H3;3-8,10H,9,11H2,1-2H3;10,15H,5-9H2,1-2H3;(H,6,7)
• InChIKey: WLHLKCDVFJYMMH-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 589.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 49
• Rotatable Bonds: 27
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2481.14
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	49

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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;2,2,2-trifluoroacetic acid (CID 161479366) is tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(COCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(C)c(=O)c21.CC(C)(C)OC(=O)N1CCN(c2nc3c(=O)n(COCc4ccccc4)ncc3[nH]2)CC1.CN(C)S(=O)(=O)n1c(Cl)nc2c(=O)n(COCc3ccccc3)ncc21.CN(C)S(=O)(=O)n1cnc2c(=O)n(COCc3ccccc3)ncc21.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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is WLHLKCDVFJYMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4.C22H28N6O4.C19H26N6O3.C15H16ClN5O4S.C15H17N5O4S.C14H18N6O.C2HF3O2/c1-5-6-12-31-22-21(17-27-32(23(22)33)19-35-18-20-10-8-7-9-11-20)28-24(31)29-13-15-30(16-14-29)25(34)36-26(2,3)4;1-22(2,3)32-21(30)27-11-9-26(10-12-27)20-24-17-13-23-28(19(29)18(17)25-20)15-31-14-16-7-5-4-6-8-16;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;1-19(2)26(23,24)21-12-8-17-20(14(22)13(12)18-15(21)16)10-25-9-11-6-4-3-5-7-11;1-18(2)25(22,23)20-10-16-14-13(20)8-17-19(15(14)21)11-24-9-12-6-4-3-5-7-12;1-3-4-7-20-12-11(10-16-18(2)13(12)21)17-14(20)19-8-5-15-6-9-19;3-2(4,5)1(6)7/h7-11,17H,12-16,18-19H2,1-4H3;4-8,13H,9-12,14-15H2,1-3H3,(H,24,25);13H,8-12H2,1-5H3;3-8H,9-10H2,1-2H3;3-8,10H,9,11H2,1-2H3;10,15H,5-9H2,1-2H3;(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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 2481.14 g/mol, XLogP of 8.10, 27 rotatable bonds, 3 hydrogen bond donors, and 49 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-[3-but-2-ynyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-oxo-5-(phenylmethoxymethyl)-1H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;2-chloro-N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;N,N-dimethyl-4-oxo-5-(phenylmethoxymethyl)imidazo[4,5-d]pyridazine-1-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161479366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).