8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride

C90H127Cl4F3N28O11 — CID 161079277

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC#CCn1c(N2CCCC(N(C)C(=O)OC(C)(C)C)C2)nc2nc(Cl)n(C)c(=O)c21.CC#CCn1c(N2CCCC(N(C)C(=O)OC(C)(C)C)C2)nc2nc(Cl)nc(Cl)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(N3CCCC3)n(C)c(=O)c21.CN(C(=O)OC(C)(C)C)C1CCCNC1.Cl.O=C(O)C(F)(F)F.[C-]#[N+]c1nc2nc(N3CCCC(NC)C3)n(CC#CC)c2c(=O)n1C
InChIInChI=1S/C21H29ClN6O3.C20H26Cl2N6O2.C19H27N7O.C17H21N7O.C11H22N2O2.C2HF3O2.ClH/c1-7-8-12-28-15-16(23-18(22)26(6)17(15)29)24-19(28)27-11-9-10-14(13-27)25(5)20(30)31-21(2,3)4;1-6-7-11-28-14-15(21)23-17(22)24-16(14)25-18(28)27-10-8-9-13(12-27)26(5)19(29)30-20(2,3)4;1-3-4-12-26-15-16(22-19(26)25-11-7-8-14(20)13-25)21-18(23(2)17(15)27)24-9-5-6-10-24;1-5-6-10-24-13-14(20-16(19-3)22(4)15(13)25)21-17(24)23-9-7-8-12(11-23)18-2;1-11(2,3)15-10(14)13(4)9-6-5-7-12-8-9;3-2(4,5)1(6)7;/h14H,9-13H2,1-6H3;13H,8-12H2,1-5H3;14H,5-13,20H2,1-2H3;12,18H,7-11H2,1-2,4H3;9,12H,5-8H2,1-4H3;(H,6,7);1H
InChIKeyDHCJMHPPYGCQLR-UHFFFAOYSA-N
MW1976.00 g/mol
LogP10.87
Rot. Bonds13

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 161079277) has the molecular formula C90H127Cl4F3N28O11 and a molecular weight of 1976.00 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride
PubChem CID161079277
Molecular FormulaC90H127Cl4F3N28O11
Molecular Weight1976.00 g/mol
Exact Mass1972.89
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC#CCn1c(N2CCCC(N(C)C(=O)OC(C)(C)C)C2)nc2nc(Cl)n(C)c(=O)c21.CC#CCn1c(N2CCCC(N(C)C(=O)OC(C)(C)C)C2)nc2nc(Cl)nc(Cl)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(N3CCCC3)n(C)c(=O)c21.CN(C(=O)OC(C)(C)C)C1CCCNC1.Cl.O=C(O)C(F)(F)F.[C-]#[N+]c1nc2nc(N3CCCC(NC)C3)n(CC#CC)c2c(=O)n1C
InChIInChI=1S/C21H29ClN6O3.C20H26Cl2N6O2.C19H27N7O.C17H21N7O.C11H22N2O2.C2HF3O2.ClH/c1-7-8-12-28-15-16(23-18(22)26(6)17(15)29)24-19(28)27-11-9-10-14(13-27)25(5)20(30)31-21(2,3)4;1-6-7-11-28-14-15(21)23-17(22)24-16(14)25-18(28)27-10-8-9-13(12-27)26(5)19(29)30-20(2,3)4;1-3-4-12-26-15-16(22-19(26)25-11-7-8-14(20)13-25)21-18(23(2)17(15)27)24-9-5-6-10-24;1-5-6-10-24-13-14(20-16(19-3)22(4)15(13)25)21-17(24)23-9-7-8-12(11-23)18-2;1-11(2,3)15-10(14)13(4)9-6-5-7-12-8-9;3-2(4,5)1(6)7;/h14H,9-13H2,1-6H3;13H,8-12H2,1-5H3;14H,5-13,20H2,1-2H3;12,18H,7-11H2,1-2,4H3;9,12H,5-8H2,1-4H3;(H,6,7);1H
InChIKeyDHCJMHPPYGCQLR-UHFFFAOYSA-N
XLogP10.87
TPSA398.29 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds13
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001976.00
LogP ≤ 510.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde)
CID 158198688
Tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid)
CID 159540168
Tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid)
CID 161651378
tert-butyl (3S)-3-[(8-acetyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[9-ethyl-8-(ethylcarbamoyl)purin-6-yl]amino]pyrrolidine-1-carboxylate;6-chloro-9-ethylpurine;1-(6-chloro-9-ethylpurin-8-yl)ethanone;6-[[(3S)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-N,9-diethylpurine-8-carboxamide;cyclobutanecarboxylic acid;N,9-diethyl-6-[[(3S)-pyrrolidin-3-yl]amino]purine-8-carboxamide;ethanamine
CID 161665040

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride (CID 161079277) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride is CC#CCn1c(N2CCCC(N(C)C(=O)OC(C)(C)C)C2)nc2nc(Cl)n(C)c(=O)c21.CC#CCn1c(N2CCCC(N(C)C(=O)OC(C)(C)C)C2)nc2nc(Cl)nc(Cl)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(N3CCCC3)n(C)c(=O)c21.CN(C(=O)OC(C)(C)C)C1CCCNC1.Cl.O=C(O)C(F)(F)F.[C-]#[N+]c1nc2nc(N3CCCC(NC)C3)n(CC#CC)c2c(=O)n1C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride?
The InChIKey is DHCJMHPPYGCQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O3.C20H26Cl2N6O2.C19H27N7O.C17H21N7O.C11H22N2O2.C2HF3O2.ClH/c1-7-8-12-28-15-16(23-18(22)26(6)17(15)29)24-19(28)27-11-9-10-14(13-27)25(5)20(30)31-21(2,3)4;1-6-7-11-28-14-15(21)23-17(22)24-16(14)25-18(28)27-10-8-9-13(12-27)26(5)19(29)30-20(2,3)4;1-3-4-12-26-15-16(22-19(26)25-11-7-8-14(20)13-25)21-18(23(2)17(15)27)24-9-5-6-10-24;1-5-6-10-24-13-14(20-16(19-3)22(4)15(13)25)21-17(24)23-9-7-8-12(11-23)18-2;1-11(2,3)15-10(14)13(4)9-6-5-7-12-8-9;3-2(4,5)1(6)7;/h14H,9-13H2,1-6H3;13H,8-12H2,1-5H3;14H,5-13,20H2,1-2H3;12,18H,7-11H2,1-2,4H3;9,12H,5-8H2,1-4H3;(H,6,7);1H.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 1976.00 g/mol, XLogP of 10.87, 13 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-2-pyrrolidin-1-ylpurin-6-one;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-[1-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-3-ylcarbamate;7-but-2-ynyl-2-isocyano-1-methyl-8-[3-(methylamino)piperidin-1-yl]purin-6-one;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 161079277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).