8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride

C95H113Cl3F3N33O13 — CID 157166717

About 8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride

8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride (PubChem CID 157166717) has the molecular formula C95H113Cl3F3N33O13 and a molecular weight of 2088.52 g/mol. Its IUPAC name is 8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride.

Molecular Properties

• Compound Name: 8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride
• PubChem CID: 157166717
• Molecular Formula: C95H113Cl3F3N33O13
• Molecular Weight: 2088.52 g/mol
• Exact Mass: 2085.82
• IUPAC Name: 8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride
• SMILES: C#CCn1ncc2nc(N3CCNCC3)n(CC#CC)c2c1=O.CC#CCn1c(N2CCC(N)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCC(NC)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cn[nH]c(=O)c21.Cl.Cl.Cl.O=C(O)C(F)(F)F.[C-]#[N+]c1nc2nc(N3CCC(N)C3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/C23H27N7O3.C21H23N7O3.C18H24N6O3.C16H18N6O.C15H17N7O.C2HF3O2.3ClH/c1-4-5-13-30-18-20(26-22(30)29-12-8-9-15(14-29)25-2)27-23(28(3)21(18)32)33-17-11-7-6-10-16(17)19(24)31;1-3-4-10-28-16-18(24-20(28)27-11-9-13(22)12-27)25-21(26(2)19(16)30)31-15-8-6-5-7-14(15)17(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;1-3-5-9-21-14-13(12-18-22(8-4-2)15(14)23)19-16(21)20-10-6-17-7-11-20;1-4-5-7-22-11-12(18-14(17-2)20(3)13(11)23)19-15(22)21-8-6-10(16)9-21;3-2(4,5)1(6)7;;;/h6-7,10-11,15,25H,8-9,12-14H2,1-3H3,(H2,24,31);5-8,13H,9-12,22H2,1-2H3,(H2,23,29);12H,7-11H2,1-4H3,(H,21,25);2,12,17H,6-11H2,1H3;10H,6-9,16H2,1,3H3;(H,6,7);3*1H
• InChIKey: TWLREBBBWBWLME-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 542.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 18
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2088.52
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

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 8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride?

The IUPAC name of 8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride (CID 157166717) is 8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride.

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

The canonical SMILES for 8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride is C#CCn1ncc2nc(N3CCNCC3)n(CC#CC)c2c1=O.CC#CCn1c(N2CCC(N)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCC(NC)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cn[nH]c(=O)c21.Cl.Cl.Cl.O=C(O)C(F)(F)F.[C-]#[N+]c1nc2nc(N3CCC(N)C3)n(CC#CC)c2c(=O)n1C.

What is the InChIKey of 8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride?

The InChIKey is TWLREBBBWBWLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3.C21H23N7O3.C18H24N6O3.C16H18N6O.C15H17N7O.C2HF3O2.3ClH/c1-4-5-13-30-18-20(26-22(30)29-12-8-9-15(14-29)25-2)27-23(28(3)21(18)32)33-17-11-7-6-10-16(17)19(24)31;1-3-4-10-28-16-18(24-20(28)27-11-9-13(22)12-27)25-21(26(2)19(16)30)31-15-8-6-5-7-14(15)17(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;1-3-5-9-21-14-13(12-18-22(8-4-2)15(14)23)19-16(21)20-10-6-17-7-11-20;1-4-5-7-22-11-12(18-14(17-2)20(3)13(11)23)19-15(22)21-8-6-10(16)9-21;3-2(4,5)1(6)7;;;/h6-7,10-11,15,25H,8-9,12-14H2,1-3H3,(H2,24,31);5-8,13H,9-12,22H2,1-2H3,(H2,23,29);12H,7-11H2,1-4H3,(H,21,25);2,12,17H,6-11H2,1H3;10H,6-9,16H2,1,3H3;(H,6,7);3*1H.

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

8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride has a molecular weight of 2088.52 g/mol, XLogP of 4.81, 18 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride is sourced from PubChem (CID 157166717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).