2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C94H111ClF12N28O14 — CID 160518744

IUPAC2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(N(C)Cc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC(C(=O)OCC)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCc3ccc(Cl)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCc3ccccc3)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
InChIInChI=1S/C22H31N7O3.C22H27N7O.C21H24ClN7O.C21H25N7O.4C2HF3O2/c1-4-6-11-29-17-18(25-22(29)28-14-9-23-10-15-28)24-21(26(3)19(17)30)27-12-7-16(8-13-27)20(31)32-5-2;1-4-5-13-29-18-19(25-22(29)28-14-11-23-12-15-28)24-21(27(3)20(18)30)26(2)16-17-9-7-6-8-10-17;1-3-4-11-29-17-18(26-21(29)28-12-9-23-10-13-28)25-20(27(2)19(17)30)24-14-15-5-7-16(22)8-6-15;1-3-4-12-28-17-18(25-21(28)27-13-10-22-11-14-27)24-20(26(2)19(17)29)23-15-16-8-6-5-7-9-16;4*3-2(4,5)1(6)7/h16,23H,5,7-15H2,1-3H3;6-10,23H,11-16H2,1-3H3;5-8,23H,9-14H2,1-2H3,(H,24,25);5-9,22H,10-15H2,1-2H3,(H,23,24);4*(H,6,7)
InChIKeyGCMIQUBENRBRFO-UHFFFAOYSA-N
MW2120.53 g/mol
LogP7.08
Rot. Bonds20

About 2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 160518744) has the molecular formula C94H111ClF12N28O14 and a molecular weight of 2120.53 g/mol. Its IUPAC name is 2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID160518744
Molecular FormulaC94H111ClF12N28O14
Molecular Weight2120.53 g/mol
Exact Mass2118.83
IUPAC Name2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(N(C)Cc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC(C(=O)OCC)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCc3ccc(Cl)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCc3ccccc3)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
InChIInChI=1S/C22H31N7O3.C22H27N7O.C21H24ClN7O.C21H25N7O.4C2HF3O2/c1-4-6-11-29-17-18(25-22(29)28-14-9-23-10-15-28)24-21(26(3)19(17)30)27-12-7-16(8-13-27)20(31)32-5-2;1-4-5-13-29-18-19(25-22(29)28-14-11-23-12-15-28)24-21(27(3)20(18)30)26(2)16-17-9-7-6-8-10-17;1-3-4-11-29-17-18(26-21(29)28-12-9-23-10-13-28)25-20(27(2)19(17)30)24-14-15-5-7-16(22)8-6-15;1-3-4-12-28-17-18(25-21(28)27-13-10-22-11-14-27)24-20(26(2)19(17)29)23-15-16-8-6-5-7-9-16;4*3-2(4,5)1(6)7/h16,23H,5,7-15H2,1-3H3;6-10,23H,11-16H2,1-3H3;5-8,23H,9-14H2,1-2H3,(H,24,25);5-9,22H,10-15H2,1-2H3,(H,23,24);4*(H,6,7)
InChIKeyGCMIQUBENRBRFO-UHFFFAOYSA-N
XLogP7.08
TPSA477.96 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds20
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002120.53
LogP ≤ 57.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 160518744) is 2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(N(C)Cc3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC(C(=O)OCC)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCc3ccc(Cl)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCc3ccccc3)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-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is GCMIQUBENRBRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3.C22H27N7O.C21H24ClN7O.C21H25N7O.4C2HF3O2/c1-4-6-11-29-17-18(25-22(29)28-14-9-23-10-15-28)24-21(26(3)19(17)30)27-12-7-16(8-13-27)20(31)32-5-2;1-4-5-13-29-18-19(25-22(29)28-14-11-23-12-15-28)24-21(27(3)20(18)30)26(2)16-17-9-7-6-8-10-17;1-3-4-11-29-17-18(26-21(29)28-12-9-23-10-13-28)25-20(27(2)19(17)30)24-14-15-5-7-16(22)8-6-15;1-3-4-12-28-17-18(25-21(28)27-13-10-22-11-14-27)24-20(26(2)19(17)29)23-15-16-8-6-5-7-9-16;4*3-2(4,5)1(6)7/h16,23H,5,7-15H2,1-3H3;6-10,23H,11-16H2,1-3H3;5-8,23H,9-14H2,1-2H3,(H,24,25);5-9,22H,10-15H2,1-2H3,(H,23,24);4*(H,6,7).
What are the key properties of 2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?
2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2120.53 g/mol, XLogP of 7.08, 20 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-[benzyl(methyl)amino]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[(4-chlorophenyl)methylamino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160518744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).