7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C92H103F12N29O17 — CID 159031296

About 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159031296) has the molecular formula C92H103F12N29O17 and a molecular weight of 2115.00 g/mol. Its IUPAC name is 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159031296
• Molecular Formula: C92H103F12N29O17
• Molecular Weight: 2115.00 g/mol
• Exact Mass: 2113.79
• IUPAC Name: 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCOCC3)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]CC1(C[N+]#[C-])Nc2nc(N3CCNCC3)n(CC#CC)c2C(=O)N1C.[C-]#[N+]Cc1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/C25H29N7O4.C25H29N7O3.C18H22N8O.C16H19N7O.4C2HF3O2/c1-3-4-11-32-20-21(27-24(32)31-12-9-26-10-13-31)28-25(29(2)23(20)34)36-19-8-6-5-7-18(19)22(33)30-14-16-35-17-15-30;1-3-4-15-32-20-21(27-24(32)31-16-11-26-12-17-31)28-25(29(2)23(20)34)35-19-10-6-5-9-18(19)22(33)30-13-7-8-14-30;1-5-6-9-26-14-15(22-17(26)25-10-7-21-8-11-25)23-18(12-19-2,13-20-3)24(4)16(14)27;1-4-5-8-23-13-14(19-12(11-17-2)21(3)15(13)24)20-16(23)22-9-6-18-7-10-22;4*3-2(4,5)1(6)7/h5-8,26H,9-17H2,1-2H3;5-6,9-10,26H,7-8,11-17H2,1-2H3;21,23H,7-13H2,1,4H3;18H,6-11H2,1,3H3;4*(H,6,7)
• InChIKey: DZRJIPKUBJDHJP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 499.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 17
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2115.00
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	9
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 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159031296) is 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCOCC3)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]CC1(C[N+]#[C-])Nc2nc(N3CCNCC3)n(CC#CC)c2C(=O)N1C.[C-]#[N+]Cc1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1C.

What is the InChIKey of 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is DZRJIPKUBJDHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4.C25H29N7O3.C18H22N8O.C16H19N7O.4C2HF3O2/c1-3-4-11-32-20-21(27-24(32)31-12-9-26-10-13-31)28-25(29(2)23(20)34)36-19-8-6-5-7-18(19)22(33)30-14-16-35-17-15-30;1-3-4-15-32-20-21(27-24(32)31-16-11-26-12-17-31)28-25(29(2)23(20)34)35-19-10-6-5-9-18(19)22(33)30-13-7-8-14-30;1-5-6-9-26-14-15(22-17(26)25-10-7-21-8-11-25)23-18(12-19-2,13-20-3)24(4)16(14)27;1-4-5-8-23-13-14(19-12(11-17-2)21(3)15(13)24)20-16(23)22-9-6-18-7-10-22;4*3-2(4,5)1(6)7/h5-8,26H,9-17H2,1-2H3;5-6,9-10,26H,7-8,11-17H2,1-2H3;21,23H,7-13H2,1,4H3;18H,6-11H2,1,3H3;4*(H,6,7).

What are the key properties of 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2115.00 g/mol, XLogP of 5.28, 17 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159031296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).