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

C96H107F12N25O17 — CID 158622877

About 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158622877) has the molecular formula C96H107F12N25O17 and a molecular weight of 2111.05 g/mol. Its IUPAC name is 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158622877
• Molecular Formula: C96H107F12N25O17
• Molecular Weight: 2111.05 g/mol
• Exact Mass: 2109.81
• IUPAC Name: 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(=O)N3CCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)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(N3CCCCC3)n(CC#CC)c2C(=O)N1C.[C-]#[N+]Cc1nc2nc(N3CCCCC3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/C26H30N6O4.C26H30N6O3.C19H23N7O.C17H20N6O.4C2HF3O2/c1-3-4-14-32-21-22(27-25(32)31-12-8-5-9-13-31)28-26(29(2)24(21)34)36-20-11-7-6-10-19(20)23(33)30-15-17-35-18-16-30;1-3-4-18-32-21-22(27-25(32)31-16-8-5-9-17-31)28-26(29(2)24(21)34)35-20-13-7-6-12-19(20)23(33)30-14-10-11-15-30;1-5-6-12-26-15-16(22-18(26)25-10-8-7-9-11-25)23-19(13-20-2,14-21-3)24(4)17(15)27;1-4-5-11-23-14-15(19-13(12-18-2)21(3)16(14)24)20-17(23)22-9-7-6-8-10-22;4*3-2(4,5)1(6)7/h6-7,10-11H,5,8-9,12-18H2,1-2H3;6-7,12-13H,5,8-11,14-18H2,1-2H3;23H,7-14H2,1,4H3;6-12H2,1,3H3;4*(H,6,7)
• InChIKey: AEXWCPUEEZAGEU-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 451.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.05
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

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-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 158622877) is 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(=O)N3CCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)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(N3CCCCC3)n(CC#CC)c2C(=O)N1C.[C-]#[N+]Cc1nc2nc(N3CCCCC3)n(CC#CC)c2c(=O)n1C.

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

The InChIKey is AEXWCPUEEZAGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4.C26H30N6O3.C19H23N7O.C17H20N6O.4C2HF3O2/c1-3-4-14-32-21-22(27-25(32)31-12-8-5-9-13-31)28-26(29(2)24(21)34)36-20-11-7-6-10-19(20)23(33)30-15-17-35-18-16-30;1-3-4-18-32-21-22(27-25(32)31-16-8-5-9-17-31)28-26(29(2)24(21)34)35-20-13-7-6-12-19(20)23(33)30-14-10-11-15-30;1-5-6-12-26-15-16(22-18(26)25-10-8-7-9-11-25)23-19(13-20-2,14-21-3)24(4)17(15)27;1-4-5-11-23-14-15(19-13(12-18-2)21(3)16(14)24)20-17(23)22-9-7-6-8-10-22;4*3-2(4,5)1(6)7/h6-7,10-11H,5,8-9,12-18H2,1-2H3;6-7,12-13H,5,8-11,14-18H2,1-2H3;23H,7-14H2,1,4H3;6-12H2,1,3H3;4*(H,6,7).

What are the key properties of 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2111.05 g/mol, XLogP of 11.61, 17 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158622877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).