methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate

C23H26N6O4 — CID 23081933

IUPACmethyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(C(=O)OC)c1)c(=O)n2C
InChIInChI=1S/C23H26N6O4/c1-4-5-11-28-18-19(25-22(28)27-12-9-24-10-13-27)26(2)23(32)29(20(18)30)15-16-7-6-8-17(14-16)21(31)33-3/h6-8,14,24H,9-13,15H2,1-3H3
InChIKeyAGZICEACDDTFCP-UHFFFAOYSA-N
MW450.50 g/mol
LogP0.16
Rot. Bonds5

About methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate

methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate (PubChem CID 23081933) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate
PubChem CID23081933
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Namemethyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(C(=O)OC)c1)c(=O)n2C
InChIInChI=1S/C23H26N6O4/c1-4-5-11-28-18-19(25-22(28)27-12-9-24-10-13-27)26(2)23(32)29(20(18)30)15-16-7-6-8-17(14-16)21(31)33-3/h6-8,14,24H,9-13,15H2,1-3H3
InChIKeyAGZICEACDDTFCP-UHFFFAOYSA-N
XLogP0.16
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate (CID 23081933) is methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(C(=O)OC)c1)c(=O)n2C.
What is the InChIKey of methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate?
The InChIKey is AGZICEACDDTFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-4-5-11-28-18-19(25-22(28)27-12-9-24-10-13-27)26(2)23(32)29(20(18)30)15-16-7-6-8-17(14-16)21(31)33-3/h6-8,14,24H,9-13,15H2,1-3H3.
What are the key properties of methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate?
methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate has a molecular weight of 450.50 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate is sourced from PubChem (CID 23081933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).