1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione

C22H36N6O3 — CID 121370202

IUPAC1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione
SMILESCC(C)CCCn1c(CN2CCN(C(=O)C(C)C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H36N6O3/c1-15(2)8-7-9-28-17(14-26-10-12-27(13-11-26)20(29)16(3)4)23-19-18(28)21(30)25(6)22(31)24(19)5/h15-16H,7-14H2,1-6H3
InChIKeyBXBPTXIOWSRJCJ-UHFFFAOYSA-N
MW432.57 g/mol
LogP1.17
Rot. Bonds7

About 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione

1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione (PubChem CID 121370202) has the molecular formula C22H36N6O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione
PubChem CID121370202
Molecular FormulaC22H36N6O3
Molecular Weight432.57 g/mol
Exact Mass432.28
IUPAC Name1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione
SMILESCC(C)CCCn1c(CN2CCN(C(=O)C(C)C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H36N6O3/c1-15(2)8-7-9-28-17(14-26-10-12-27(13-11-26)20(29)16(3)4)23-19-18(28)21(30)25(6)22(31)24(19)5/h15-16H,7-14H2,1-6H3
InChIKeyBXBPTXIOWSRJCJ-UHFFFAOYSA-N
XLogP1.17
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 666088
1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4653534
1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4999777
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 25339969
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperazine-1-carboxylate
CID 4860112
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3337960
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 4160515
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 25339854
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3255105
ethyl 4-[[1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 666287

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione (CID 121370202) is 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione is CC(C)CCCn1c(CN2CCN(C(=O)C(C)C)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione?
The InChIKey is BXBPTXIOWSRJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O3/c1-15(2)8-7-9-28-17(14-26-10-12-27(13-11-26)20(29)16(3)4)23-19-18(28)21(30)25(6)22(31)24(19)5/h15-16H,7-14H2,1-6H3.
What are the key properties of 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione?
1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione has a molecular weight of 432.57 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(4-methylpentyl)-8-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 121370202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).