N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid)

C102H114F12N26O18 — CID 160661997

About N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid)

N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 160661997) has the molecular formula C102H114F12N26O18 and a molecular weight of 2220.17 g/mol. Its IUPAC name is N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160661997
• Molecular Formula: C102H114F12N26O18
• Molecular Weight: 2220.17 g/mol
• Exact Mass: 2218.86
• IUPAC Name: N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Nc3ccccc3C(=O)NC(C)(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Nc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(NC(C)=O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3cccc(NC(C)=O)c3)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/C26H33N7O2.2C23H26N6O3.C22H25N7O2.4C2HF3O2/c1-6-7-17-33-20-21(29-25(33)32-15-11-8-12-16-32)28-24(31(5)23(20)35)27-19-14-10-9-13-18(19)22(34)30-26(2,3)4;1-4-5-15-29-19-20(25-22(29)28-13-7-6-8-14-28)26-23(27(3)21(19)31)32-18-11-9-17(10-12-18)24-16(2)30;1-4-5-14-29-19-20(25-22(29)28-12-7-6-8-13-28)26-23(27(3)21(19)31)32-18-11-9-10-17(15-18)24-16(2)30;1-3-4-14-29-17-19(26-22(29)28-12-8-5-9-13-28)25-21(27(2)20(17)31)24-16-11-7-6-10-15(16)18(23)30;4*3-2(4,5)1(6)7/h9-10,13-14H,8,11-12,15-17H2,1-5H3,(H,27,28)(H,30,34);9-12H,6-8,13-15H2,1-3H3,(H,24,30);9-11,15H,6-8,12-14H2,1-3H3,(H,24,30);6-7,10-11H,5,8-9,12-14H2,1-2H3,(H2,23,30)(H,24,25);4*(H,6,7)
• InChIKey: AXDYHHHRDWFUPD-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 545.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.17
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 160661997) is N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Nc3ccccc3C(=O)NC(C)(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Nc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(NC(C)=O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3cccc(NC(C)=O)c3)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 N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is AXDYHHHRDWFUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2.2C23H26N6O3.C22H25N7O2.4C2HF3O2/c1-6-7-17-33-20-21(29-25(33)32-15-11-8-12-16-32)28-24(31(5)23(20)35)27-19-14-10-9-13-18(19)22(34)30-26(2,3)4;1-4-5-15-29-19-20(25-22(29)28-13-7-6-8-14-28)26-23(27(3)21(19)31)32-18-11-9-17(10-12-18)24-16(2)30;1-4-5-14-29-19-20(25-22(29)28-12-7-6-8-13-28)26-23(27(3)21(19)31)32-18-11-9-10-17(15-18)24-16(2)30;1-3-4-14-29-17-19(26-22(29)28-12-8-5-9-13-28)25-21(27(2)20(17)31)24-16-11-7-6-10-15(16)18(23)30;4*3-2(4,5)1(6)7/h9-10,13-14H,8,11-12,15-17H2,1-5H3,(H,27,28)(H,30,34);9-12H,6-8,13-15H2,1-3H3,(H,24,30);9-11,15H,6-8,12-14H2,1-3H3,(H,24,30);6-7,10-11H,5,8-9,12-14H2,1-2H3,(H2,23,30)(H,24,25);4*(H,6,7).

What are the key properties of N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid)?

N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2220.17 g/mol, XLogP of 13.72, 20 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzamide;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160661997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).