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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(2,2,2-trifluoroacetic acid)

C138H166ClF6N39O26S2 — CID 160866077

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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160866077) has the molecular formula C138H166ClF6N39O26S2 and a molecular weight of 3000.67 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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160866077
• Molecular Formula: C138H166ClF6N39O26S2
• Molecular Weight: 3000.67 g/mol
• Exact Mass: 2998.19
• 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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2cnn(COCc3ccccc3)c(=O)c21.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(N2CCN(C)CC2)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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32N6O4.C22H28N6O4.C22H25N5O2.C19H26N6O3.C15H16ClN5O4S.C15H20N6O.C15H17N5O4S.2C2HF3O2/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;1-2-3-14-26-20-19(24-22(26)25-12-8-5-9-13-25)15-23-27(21(20)28)17-29-16-18-10-6-4-7-11-18;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;1-4-5-6-21-13-12(11-16-19(3)14(13)22)17-15(21)20-9-7-18(2)8-10-20;1-18(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;2*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);4,6-7,10-11,15H,5,8-9,12-14,16-17H2,1H3;13H,8-12H2,1-5H3;3-8H,9-10H2,1-2H3;11H,6-10H2,1-3H3;3-8,10H,9,11H2,1-2H3;2*(H,6,7)
• InChIKey: VLEMRKDCGVRFII-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 683.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 57
• Rotatable Bonds: 33
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3000.67
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	57

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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(2,2,2-trifluoroacetic acid) (CID 160866077) 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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2cnn(COCc3ccccc3)c(=O)c21.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(N2CCN(C)CC2)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.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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VLEMRKDCGVRFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4.C22H28N6O4.C22H25N5O2.C19H26N6O3.C15H16ClN5O4S.C15H20N6O.C15H17N5O4S.2C2HF3O2/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;1-2-3-14-26-20-19(24-22(26)25-12-8-5-9-13-25)15-23-27(21(20)28)17-29-16-18-10-6-4-7-11-18;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;1-4-5-6-21-13-12(11-16-19(3)14(13)22)17-15(21)20-9-7-18(2)8-10-20;1-18(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;2*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);4,6-7,10-11,15H,5,8-9,12-14,16-17H2,1H3;13H,8-12H2,1-5H3;3-8H,9-10H2,1-2H3;11H,6-10H2,1-3H3;3-8,10H,9,11H2,1-2H3;2*(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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 3000.67 g/mol, XLogP of 11.86, 33 rotatable bonds, 3 hydrogen bond donors, and 57 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-(4-methylpiperazin-1-yl)imidazo[4,5-d]pyridazin-4-one;3-but-2-ynyl-5-(phenylmethoxymethyl)-2-piperidin-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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160866077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).