tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride

C93H107Cl2F6N29O13 — CID 159037284

About tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride

tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride (PubChem CID 159037284) has the molecular formula C93H107Cl2F6N29O13 and a molecular weight of 2023.96 g/mol. Its IUPAC name is tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride
• PubChem CID: 159037284
• Molecular Formula: C93H107Cl2F6N29O13
• Molecular Weight: 2023.96 g/mol
• Exact Mass: 2021.79
• IUPAC Name: tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride
• SMILES: C#CCn1ncc2nc(N3CCCCC3)n(CC#CC)c2c1=O.CC#CCn1c(N2CCC(C)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CC#N)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cn[nH]c(=O)c21.Cl.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1nc2nc(N3CCC(C)C3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/C22H24N6O3.C18H24N6O3.C17H19N5O.2C16H18N6O.2C2HF3O2.2ClH/c1-4-5-11-28-17-19(24-21(28)27-12-10-14(2)13-27)25-22(26(3)20(17)30)31-16-9-7-6-8-15(16)18(23)29;1-5-6-7-24-14-13(12-19-21-15(14)25)20-16(24)22-8-10-23(11-9-22)17(26)27-18(2,3)4;1-3-5-12-21-15-14(13-18-22(9-4-2)16(15)23)19-17(21)20-10-7-6-8-11-20;1-5-6-8-22-12-13(18-15(17-3)20(4)14(12)23)19-16(22)21-9-7-11(2)10-21;1-2-3-10-21-14-13(12-18-22(11-7-17)15(14)23)19-16(21)20-8-5-4-6-9-20;2*3-2(4,5)1(6)7;;/h6-9,14H,10-13H2,1-3H3,(H2,23,29);12H,7-11H2,1-4H3,(H,21,25);2,13H,6-12H2,1H3;11H,7-10H2,1-2,4H3;12H,4-6,8-11H2,1H3;2*(H,6,7);2*1H
• InChIKey: QIKLAKJHEICKFC-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 475.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 15
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.96
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride?

The IUPAC name of tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride (CID 159037284) is tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride.

What is the SMILES notation for tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride?

The canonical SMILES for tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride is C#CCn1ncc2nc(N3CCCCC3)n(CC#CC)c2c1=O.CC#CCn1c(N2CCC(C)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2cnn(CC#N)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cn[nH]c(=O)c21.Cl.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1nc2nc(N3CCC(C)C3)n(CC#CC)c2c(=O)n1C.

What is the InChIKey of tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride?

The InChIKey is QIKLAKJHEICKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3.C18H24N6O3.C17H19N5O.2C16H18N6O.2C2HF3O2.2ClH/c1-4-5-11-28-17-19(24-21(28)27-12-10-14(2)13-27)25-22(26(3)20(17)30)31-16-9-7-6-8-15(16)18(23)29;1-5-6-7-24-14-13(12-19-21-15(14)25)20-16(24)22-8-10-23(11-9-22)17(26)27-18(2,3)4;1-3-5-12-21-15-14(13-18-22(9-4-2)16(15)23)19-17(21)20-10-7-6-8-11-20;1-5-6-8-22-12-13(18-15(17-3)20(4)14(12)23)19-16(22)21-9-7-11(2)10-21;1-2-3-10-21-14-13(12-18-22(11-7-17)15(14)23)19-16(21)20-8-5-4-6-9-20;2*3-2(4,5)1(6)7;;/h6-9,14H,10-13H2,1-3H3,(H2,23,29);12H,7-11H2,1-4H3,(H,21,25);2,13H,6-12H2,1H3;11H,7-10H2,1-2,4H3;12H,4-6,8-11H2,1H3;2*(H,6,7);2*1H.

What are the key properties of tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride?

tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride has a molecular weight of 2023.96 g/mol, XLogP of 9.12, 15 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride is sourced from PubChem (CID 159037284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).