7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one

C41H47N13O4 — CID 91119404

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21
InChIInChI=1S/C21H24N6O2.C20H23N7O2/c1-3-4-14-27-17-18(23-20(27)26-12-8-5-9-13-26)24-21(25(2)19(17)28)29-15-16-10-6-7-11-22-16;1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15/h6-7,10-11H,5,8-9,12-15H2,1-2H3;5-8,21H,9-14H2,1-2H3
InChIKeyLEKREJAFFMZYJL-UHFFFAOYSA-N
MW785.91 g/mol
LogP2.65
Rot. Bonds10

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one (PubChem CID 91119404) has the molecular formula C41H47N13O4 and a molecular weight of 785.91 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
PubChem CID91119404
Molecular FormulaC41H47N13O4
Molecular Weight785.91 g/mol
Exact Mass785.39
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21
InChIInChI=1S/C21H24N6O2.C20H23N7O2/c1-3-4-14-27-17-18(23-20(27)26-12-8-5-9-13-26)24-21(25(2)19(17)28)29-15-16-10-6-7-11-22-16;1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15/h6-7,10-11H,5,8-9,12-15H2,1-2H3;5-8,21H,9-14H2,1-2H3
InChIKeyLEKREJAFFMZYJL-UHFFFAOYSA-N
XLogP2.65
TPSA168.17 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.91
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-But-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;2,2,2-trifluoroacetic acid
CID 23070802
2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;octakis(2,2,2-trifluoroacetic acid)
CID 159004244
2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;(2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 159228242
7-But-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
CID 23070803
7-But-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
CID 58638420
Pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate
CID 68829423
7-Ethyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
CID 70859898
[2-[6-(Methylamino)-2-pyridinyl]morpholin-4-yl]-(6-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 110112501
[2-[6-(Methylamino)-2-pyridinyl]morpholin-4-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 110112502
[(2S)-2-[6-(methylamino)-2-pyridinyl]morpholin-4-yl]-(6-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 125018231
[(2R)-2-[6-(methylamino)-2-pyridinyl]morpholin-4-yl]-(6-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 125018232
[(2S)-2-[6-(methylamino)-2-pyridinyl]morpholin-4-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 125019881

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one (CID 91119404) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one is CC#CCn1c(N2CCCCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one?
The InChIKey is LEKREJAFFMZYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.C20H23N7O2/c1-3-4-14-27-17-18(23-20(27)26-12-8-5-9-13-26)24-21(25(2)19(17)28)29-15-16-10-6-7-11-22-16;1-3-4-11-27-16-17(23-19(27)26-12-9-21-10-13-26)24-20(25(2)18(16)28)29-14-15-7-5-6-8-22-15/h6-7,10-11H,5,8-9,12-15H2,1-2H3;5-8,21H,9-14H2,1-2H3.
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one has a molecular weight of 785.91 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one is sourced from PubChem (CID 91119404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).