4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid

C19H22N6O4 — CID 142105313

IUPAC4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(C(=O)O)cc2)n(C)c1=O
InChIInChI=1S/C19H22N6O4/c1-22-15-14(16(26)23(2)19(22)29)25(18(21-15)24-9-7-20-8-10-24)11-12-3-5-13(6-4-12)17(27)28/h3-6,20H,7-11H2,1-2H3,(H,27,28)
InChIKeySJEBSCNJBBTQGO-UHFFFAOYSA-N
MW398.42 g/mol
LogP-0.41
Rot. Bonds4

About 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid

4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid (PubChem CID 142105313) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
PubChem CID142105313
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(C(=O)O)cc2)n(C)c1=O
InChIInChI=1S/C19H22N6O4/c1-22-15-14(16(26)23(2)19(22)29)25(18(21-15)24-9-7-20-8-10-24)11-12-3-5-13(6-4-12)17(27)28/h3-6,20H,7-11H2,1-2H3,(H,27,28)
InChIKeySJEBSCNJBBTQGO-UHFFFAOYSA-N
XLogP-0.41
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid with MolForge

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Related Compounds

1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072053
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029906
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 158884106
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1107302
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 17072253

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid (CID 142105313) is 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(C(=O)O)cc2)n(C)c1=O.
What is the InChIKey of 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid?
The InChIKey is SJEBSCNJBBTQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-22-15-14(16(26)23(2)19(22)29)25(18(21-15)24-9-7-20-8-10-24)11-12-3-5-13(6-4-12)17(27)28/h3-6,20H,7-11H2,1-2H3,(H,27,28).
What are the key properties of 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid?
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid is sourced from PubChem (CID 142105313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).