tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride

C110H118ClF6N30O16+ — CID 157431941

About tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride

tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride (PubChem CID 157431941) has the molecular formula C110H118ClF6N30O16+ and a molecular weight of 2265.79 g/mol. Its IUPAC name is tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride
• PubChem CID: 157431941
• Molecular Formula: C110H118ClF6N30O16+
• Molecular Weight: 2265.79 g/mol
• Exact Mass: 2263.89
• IUPAC Name: tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cn[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(COCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.Cl.Cn1ncc2c([nH]c[n+]2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31N7O5.C25H20N4O.C21H23N7O3.C21H24N6O2.C13H16N6O.2C2HF3O2.ClH/c1-6-7-12-33-19-21(28-23(33)31-13-15-32(16-14-31)25(36)38-26(2,3)4)29-24(30(5)22(19)35)37-18-11-9-8-10-17(18)20(27)34;1-28-24(30)23-22(17-27-28)29(18-26-23)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3-4-11-28-16-18(24-20(28)27-12-9-23-10-13-27)25-21(26(2)19(16)30)31-15-8-6-5-7-14(15)17(22)29;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;1-2-3-6-19-11-10(9-15-17-12(11)20)16-13(19)18-7-4-14-5-8-18;2*3-2(4,5)1(6)7;/h8-11H,12-16H2,1-5H3,(H2,27,34);2-18H,1H3;5-8,23H,9-13H2,1-2H3,(H2,22,29);4-8,14,22H,9-13,15-16H2,1H3;9,14H,4-8H2,1H3,(H,17,20);2*(H,6,7);1H/p+1
• InChIKey: PSPWJKPQCQVLKU-UHFFFAOYSA-O
• XLogP: 8.39
• TPSA: 543.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2265.79
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?

The IUPAC name of tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride (CID 157431941) is tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride.

What is the SMILES notation for tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?

The canonical SMILES for tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cn[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2cnn(COCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.Cl.Cn1ncc2c([nH]c[n+]2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?

The InChIKey is PSPWJKPQCQVLKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31N7O5.C25H20N4O.C21H23N7O3.C21H24N6O2.C13H16N6O.2C2HF3O2.ClH/c1-6-7-12-33-19-21(28-23(33)31-13-15-32(16-14-31)25(36)38-26(2,3)4)29-24(30(5)22(19)35)37-18-11-9-8-10-17(18)20(27)34;1-28-24(30)23-22(17-27-28)29(18-26-23)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3-4-11-28-16-18(24-20(28)27-12-9-23-10-13-27)25-21(26(2)19(16)30)31-15-8-6-5-7-14(15)17(22)29;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;1-2-3-6-19-11-10(9-15-17-12(11)20)16-13(19)18-7-4-14-5-8-18;2*3-2(4,5)1(6)7;/h8-11H,12-16H2,1-5H3,(H2,27,34);2-18H,1H3;5-8,23H,9-13H2,1-2H3,(H2,22,29);4-8,14,22H,9-13,15-16H2,1H3;9,14H,4-8H2,1H3,(H,17,20);2*(H,6,7);1H/p+1.

What are the key properties of tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?

tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride has a molecular weight of 2265.79 g/mol, XLogP of 8.39, 22 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-but-2-ynyl-2-(2-carbamoylphenoxy)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;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;5-methyl-1-trityl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;bis(2,2,2-trifluoroacetic acid);hydrochloride is sourced from PubChem (CID 157431941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).