2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C75H86F12N26O14S2 — CID 161095174

IUPAC2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)(C)C)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)C)[nH]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+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)[nH]1
InChIInChI=1S/C20H21N7O3.C17H24N6OS.C16H22N6OS.C14H15N7O.4C2HF3O2/c1-2-3-10-27-15-17(24-20(27)26-11-8-22-9-12-26)23-19(25-18(15)29)30-14-7-5-4-6-13(14)16(21)28;1-5-6-9-23-12-13(20-16(23)22-10-7-18-8-11-22)19-15(21-14(12)24)25-17(2,3)4;1-4-5-8-22-12-13(18-15(20-14(12)23)24-11(2)3)19-16(22)21-9-6-17-7-10-21;1-3-4-7-21-10-11(17-13(15-2)19-12(10)22)18-14(21)20-8-5-16-6-9-20;4*3-2(4,5)1(6)7/h4-7,22H,8-12H2,1H3,(H2,21,28)(H,23,25,29);18H,7-11H2,1-4H3,(H,19,21,24);11,17H,6-10H2,1-3H3,(H,18,20,23);16H,5-9H2,1H3,(H,17,19,22);4*(H,6,7)
InChIKeyDFPZCYSMTQDGKT-UHFFFAOYSA-N
MW1867.79 g/mol
LogP5.58
Rot. Bonds14

About 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 161095174) has the molecular formula C75H86F12N26O14S2 and a molecular weight of 1867.79 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID161095174
Molecular FormulaC75H86F12N26O14S2
Molecular Weight1867.79 g/mol
Exact Mass1866.61
IUPAC Name2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)(C)C)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)C)[nH]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+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)[nH]1
InChIInChI=1S/C20H21N7O3.C17H24N6OS.C16H22N6OS.C14H15N7O.4C2HF3O2/c1-2-3-10-27-15-17(24-20(27)26-11-8-22-9-12-26)23-19(25-18(15)29)30-14-7-5-4-6-13(14)16(21)28;1-5-6-9-23-12-13(20-16(23)22-10-7-18-8-11-22)19-15(21-14(12)24)25-17(2,3)4;1-4-5-8-22-12-13(18-15(20-14(12)23)24-11(2)3)19-16(22)21-9-6-17-7-10-21;1-3-4-7-21-10-11(17-13(15-2)19-12(10)22)18-14(21)20-8-5-16-6-9-20;4*3-2(4,5)1(6)7/h4-7,22H,8-12H2,1H3,(H2,21,28)(H,23,25,29);18H,7-11H2,1-4H3,(H,19,21,24);11,17H,6-10H2,1-3H3,(H,18,20,23);16H,5-9H2,1H3,(H,17,19,22);4*(H,6,7)
InChIKeyDFPZCYSMTQDGKT-UHFFFAOYSA-N
XLogP5.58
TPSA521.24 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds14
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001867.79
LogP ≤ 55.58
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

7-But-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;2,2,2-trifluoroacetic acid
CID 23070695
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 68455028
8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;2-[8-(3-aminopyrrolidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;2-[7-but-2-ynyl-1-methyl-8-[3-(methylamino)piperidin-1-yl]-6-oxopurin-2-yl]oxybenzamide;3-but-2-ynyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid;trihydrochloride
CID 157166717
2-(3-Aminopiperidin-1-yl)-5-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazin-4-one;7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxypropylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-hydroxypropylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 157534127
2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;N-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 157842509
8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)
CID 158000674
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
5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid)
CID 159020225
7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 159031296
tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpyrrolidin-1-yl)purin-6-one;2-[7-but-2-ynyl-1-methyl-8-(3-methylpyrrolidin-1-yl)-6-oxopurin-2-yl]oxybenzamide;2-(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile;3-but-2-ynyl-2-piperidin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid);dihydrochloride
CID 159037284
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride
CID 159121863
7-But-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
CID 159195634

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 161095174) is 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(N)=O)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)(C)C)[nH]c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)C)[nH]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+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)[nH]1.
What is the InChIKey of 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is DFPZCYSMTQDGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3.C17H24N6OS.C16H22N6OS.C14H15N7O.4C2HF3O2/c1-2-3-10-27-15-17(24-20(27)26-11-8-22-9-12-26)23-19(25-18(15)29)30-14-7-5-4-6-13(14)16(21)28;1-5-6-9-23-12-13(20-16(23)22-10-7-18-8-11-22)19-15(21-14(12)24)25-17(2,3)4;1-4-5-8-22-12-13(18-15(20-14(12)23)24-11(2)3)19-16(22)21-9-6-17-7-10-21;1-3-4-7-21-10-11(17-13(15-2)19-12(10)22)18-14(21)20-8-5-16-6-9-20;4*3-2(4,5)1(6)7/h4-7,22H,8-12H2,1H3,(H2,21,28)(H,23,25,29);18H,7-11H2,1-4H3,(H,19,21,24);11,17H,6-10H2,1-3H3,(H,18,20,23);16H,5-9H2,1H3,(H,17,19,22);4*(H,6,7).
What are the key properties of 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?
2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1867.79 g/mol, XLogP of 5.58, 14 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperazin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperazin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161095174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).