8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C26H28N6O3 — CID 17071977

IUPAC8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(N3CCN(C(=O)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C26H28N6O3/c1-18-8-7-9-19(16-18)17-32-21-22(28(2)26(35)29(3)24(21)34)27-25(32)31-14-12-30(13-15-31)23(33)20-10-5-4-6-11-20/h4-11,16H,12-15,17H2,1-3H3
InChIKeyXVVHWEVBNUQDMV-UHFFFAOYSA-N
MW472.55 g/mol
LogP1.75
Rot. Bonds4

About 8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 17071977) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID17071977
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(N3CCN(C(=O)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C26H28N6O3/c1-18-8-7-9-19(16-18)17-32-21-22(28(2)26(35)29(3)24(21)34)27-25(32)31-14-12-30(13-15-31)23(33)20-10-5-4-6-11-20/h4-11,16H,12-15,17H2,1-3H3
InChIKeyXVVHWEVBNUQDMV-UHFFFAOYSA-N
XLogP1.75
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071982
1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072053
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071947
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
CID 988054
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072057
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1397583
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071943
N-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
CID 17071967
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]purine-2,6-dione
CID 17072213
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 17071977) is 8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(N3CCN(C(=O)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is XVVHWEVBNUQDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-18-8-7-9-19(16-18)17-32-21-22(28(2)26(35)29(3)24(21)34)27-25(32)31-14-12-30(13-15-31)23(33)20-10-5-4-6-11-20/h4-11,16H,12-15,17H2,1-3H3.
What are the key properties of 8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 472.55 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 17071977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).