2-anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C88H105F12N25O14 — CID 159574973

About 2-anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

2-anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159574973) has the molecular formula C88H105F12N25O14 and a molecular weight of 1964.94 g/mol. Its IUPAC name is 2-anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159574973
• Molecular Formula: C88H105F12N25O14
• Molecular Weight: 1964.94 g/mol
• Exact Mass: 1963.81
• IUPAC Name: 2-anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(N3CCCC(C(=O)O)C3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Nc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)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
• InChI: InChI=1S/C21H28N6O3.C21H24N6O.C20H23N7O.C18H26N6O.4C2HF3O2/c1-3-4-13-27-16-17(23-21(27)25-10-6-5-7-11-25)22-20(24(2)18(16)28)26-12-8-9-15(14-26)19(29)30;1-3-4-15-27-17-18(24-21(27)26-13-9-6-10-14-26)23-20(25(2)19(17)28)22-16-11-7-5-8-12-16;1-3-4-14-27-16-17(24-20(27)26-12-8-5-9-13-26)23-19(25(2)18(16)28)22-15-10-6-7-11-21-15;1-5-6-12-24-14-15(21-18(24)23-10-8-7-9-11-23)20-17(19-13(2)3)22(4)16(14)25;4*3-2(4,5)1(6)7/h15H,5-14H2,1-2H3,(H,29,30);5,7-8,11-12H,6,9-10,13-15H2,1-2H3,(H,22,23);6-7,10-11H,5,8-9,12-14H2,1-2H3,(H,21,22,23);13H,7-12H2,1-4H3,(H,19,20);4*(H,6,7)
• InChIKey: BUVBQLVHXCUDKQ-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 462.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1964.94
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'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-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159574973) is 2-anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(N3CCCC(C(=O)O)C3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Nc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)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.

What is the InChIKey of 2-anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is BUVBQLVHXCUDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3.C21H24N6O.C20H23N7O.C18H26N6O.4C2HF3O2/c1-3-4-13-27-16-17(23-21(27)25-10-6-5-7-11-25)22-20(24(2)18(16)28)26-12-8-9-15(14-26)19(29)30;1-3-4-15-27-17-18(24-21(27)26-13-9-6-10-14-26)23-20(25(2)19(17)28)22-16-11-7-5-8-12-16;1-3-4-14-27-16-17(24-20(27)26-12-8-5-9-13-26)23-19(25(2)18(16)28)22-15-10-6-7-11-21-15;1-5-6-12-24-14-15(21-18(24)23-10-8-7-9-11-23)20-17(19-13(2)3)22(4)16(14)25;4*3-2(4,5)1(6)7/h15H,5-14H2,1-2H3,(H,29,30);5,7-8,11-12H,6,9-10,13-15H2,1-2H3,(H,22,23);6-7,10-11H,5,8-9,12-14H2,1-2H3,(H,21,22,23);13H,7-12H2,1-4H3,(H,19,20);4*(H,6,7).

What are the key properties of 2-anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

2-anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1964.94 g/mol, XLogP of 11.11, 16 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(propan-2-ylamino)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylamino)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159574973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).