3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione

C16H24N6O3 — CID 28874890

IUPAC3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
SMILESCC(=O)[C@@H](C)n1c(CN2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H24N6O3/c1-10(11(2)23)22-12(9-21-7-5-19(3)6-8-21)17-14-13(22)15(24)18-16(25)20(14)4/h10H,5-9H2,1-4H3,(H,18,24,25)/t10-/m1/s1
InChIKeyJUATXGKHYVAHTO-SNVBAGLBSA-N
MW348.41 g/mol
LogP-0.68
Rot. Bonds4

About 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione

3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione (PubChem CID 28874890) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
PubChem CID28874890
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
SMILESCC(=O)[C@@H](C)n1c(CN2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H24N6O3/c1-10(11(2)23)22-12(9-21-7-5-19(3)6-8-21)17-14-13(22)15(24)18-16(25)20(14)4/h10H,5-9H2,1-4H3,(H,18,24,25)/t10-/m1/s1
InChIKeyJUATXGKHYVAHTO-SNVBAGLBSA-N
XLogP-0.68
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione with MolForge

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Related Compounds

8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 25338180
8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3126123
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
CID 4901472
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione
CID 4908681
ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 3241068
8-(4-ethylpiperazin-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 3159065
ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 16616161
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
7-(2-methoxyethyl)-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4906288
7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 82018567
ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate
CID 7137268
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 28874864

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
The IUPAC name of 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione (CID 28874890) is 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione is CC(=O)[C@@H](C)n1c(CN2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
The InChIKey is JUATXGKHYVAHTO-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-10(11(2)23)22-12(9-21-7-5-19(3)6-8-21)17-14-13(22)15(24)18-16(25)20(14)4/h10H,5-9H2,1-4H3,(H,18,24,25)/t10-/m1/s1.
What are the key properties of 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione has a molecular weight of 348.41 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione is sourced from PubChem (CID 28874890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).