methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate

C22H28N6O4 — CID 44898725

IUPACmethyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1
InChIInChI=1S/C22H28N6O4/c1-25-19-18(20(30)24-22(25)31)28(10-6-9-16-7-4-3-5-8-16)21(23-19)27-13-11-26(12-14-27)15-17(29)32-2/h3-5,7-8H,6,9-15H2,1-2H3,(H,24,30,31)
InChIKeySIAUFULGMVFNNS-UHFFFAOYSA-N
MW440.50 g/mol
LogP0.35
Rot. Bonds7

About methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate

methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate (PubChem CID 44898725) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
PubChem CID44898725
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Namemethyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1
InChIInChI=1S/C22H28N6O4/c1-25-19-18(20(30)24-22(25)31)28(10-6-9-16-7-4-3-5-8-16)21(23-19)27-13-11-26(12-14-27)15-17(29)32-2/h3-5,7-8H,6,9-15H2,1-2H3,(H,24,30,31)
InChIKeySIAUFULGMVFNNS-UHFFFAOYSA-N
XLogP0.35
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate 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

methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 16618570
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4893846
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 4970126
methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate
CID 16616111
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate (CID 44898725) is methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate is COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate?
The InChIKey is SIAUFULGMVFNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-25-19-18(20(30)24-22(25)31)28(10-6-9-16-7-4-3-5-8-16)21(23-19)27-13-11-26(12-14-27)15-17(29)32-2/h3-5,7-8H,6,9-15H2,1-2H3,(H,24,30,31).
What are the key properties of methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate?
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate has a molecular weight of 440.50 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 44898725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).