2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C81H96F12N30O12 — CID 162047347

About 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 162047347) has the molecular formula C81H96F12N30O12 and a molecular weight of 1909.83 g/mol. Its IUPAC name is 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162047347
• Molecular Formula: C81H96F12N30O12
• Molecular Weight: 1909.83 g/mol
• Exact Mass: 1908.76
• IUPAC Name: 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccccn3)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+]CN(C)c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/C20H23N7O.C19H22N8O.C17H22N8O.C17H25N7O.4C2HF3O2/c1-3-4-12-27-16-17(24-20(27)26-13-10-21-11-14-26)23-19(25(2)18(16)28)22-15-8-6-5-7-9-15;1-3-4-11-27-15-16(24-19(27)26-12-9-20-10-13-26)23-18(25(2)17(15)28)22-14-7-5-6-8-21-14;1-5-6-9-25-13-14(21-17(25)24-10-7-19-8-11-24)20-16(22(3)12-18-2)23(4)15(13)26;1-5-6-9-24-13-14(21-17(24)23-10-7-18-8-11-23)20-16(19-12(2)3)22(4)15(13)25;4*3-2(4,5)1(6)7/h5-9,21H,10-14H2,1-2H3,(H,22,23);5-8,20H,9-13H2,1-2H3,(H,21,22,23);19H,7-12H2,1,3-4H3;12,18H,7-11H2,1-4H3,(H,19,20);4*(H,6,7)
• InChIKey: WQFWIWCHJWPOAI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 477.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.83
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

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 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 162047347) is 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccccn3)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+]CN(C)c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1C.

What is the InChIKey of 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is WQFWIWCHJWPOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O.C19H22N8O.C17H22N8O.C17H25N7O.4C2HF3O2/c1-3-4-12-27-16-17(24-20(27)26-13-10-21-11-14-26)23-19(25(2)18(16)28)22-15-8-6-5-7-9-15;1-3-4-11-27-15-16(24-19(27)26-12-9-20-10-13-26)23-18(25(2)17(15)28)22-14-7-5-6-8-21-14;1-5-6-9-25-13-14(21-17(25)24-10-7-19-8-11-24)20-16(22(3)12-18-2)23(4)15(13)26;1-5-6-9-24-13-14(21-17(24)23-10-7-18-8-11-23)20-16(19-12(2)3)22(4)15(13)25;4*3-2(4,5)1(6)7/h5-9,21H,10-14H2,1-2H3,(H,22,23);5-8,20H,9-13H2,1-2H3,(H,21,22,23);19H,7-12H2,1,3-4H3;12,18H,7-11H2,1-4H3,(H,19,20);4*(H,6,7).

What are the key properties of 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1909.83 g/mol, XLogP of 4.80, 16 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162047347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).