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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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)

C116H135ClF6N34O23S2 — CID 158936178

About 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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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-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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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 158936178) has the molecular formula C116H135ClF6N34O23S2 and a molecular weight of 2587.15 g/mol. Its IUPAC name is 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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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-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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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: 158936178
• Molecular Formula: C116H135ClF6N34O23S2
• Molecular Weight: 2587.15 g/mol
• Exact Mass: 2584.95
• IUPAC Name: 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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(COCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cn[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(COCc3ccccc3)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.C21H24N6O2.C15H16ClN5O4S.C15H17N5O4S.C13H16N6O.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;1-2-3-11-26-19-18(24-21(26)25-12-9-22-10-13-25)14-23-27(20(19)28)16-29-15-17-7-5-4-6-8-17;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;1-2-3-6-19-11-10(9-15-17-12(11)20)16-13(19)18-7-4-14-5-8-18;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);4-8,14,22H,9-13,15-16H2,1H3;3-8H,9-10H2,1-2H3;3-8,10H,9,11H2,1-2H3;9,14H,4-8H2,1H3,(H,17,20);2*(H,6,7)
• InChIKey: ZISWDMZQKCBCQG-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 629.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 49
• Rotatable Bonds: 31
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2587.15
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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-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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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 158936178) is 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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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-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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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-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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(COCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cn[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(COCc3ccccc3)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-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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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 ZISWDMZQKCBCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4.C22H28N6O4.C21H24N6O2.C15H16ClN5O4S.C15H17N5O4S.C13H16N6O.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;1-2-3-11-26-19-18(24-21(26)25-12-9-22-10-13-25)14-23-27(20(19)28)16-29-15-17-7-5-4-6-8-17;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;1-2-3-6-19-11-10(9-15-17-12(11)20)16-13(19)18-7-4-14-5-8-18;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);4-8,14,22H,9-13,15-16H2,1H3;3-8H,9-10H2,1-2H3;3-8,10H,9,11H2,1-2H3;9,14H,4-8H2,1H3,(H,17,20);2*(H,6,7).

What are the key properties of 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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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-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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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 2587.15 g/mol, XLogP of 8.72, 31 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(phenylmethoxymethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;1-but-2-ynyl-2-piperazin-1-yl-6H-imidazo[4,5-d]pyridazin-7-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 158936178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).