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

C19H25N6O2+ — CID 6964323

IUPAC3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione
SMILESC[C@H](c1ccccc1)n1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H24N6O2/c1-13(14-7-5-4-6-8-14)25-15-16(23(3)19(27)21-17(15)26)20-18(25)24-11-9-22(2)10-12-24/h4-8,13H,9-12H2,1-3H3,(H,21,26,27)/p+1/t13-/m1/s1
InChIKeyAXRQHNKTAMWTDL-CYBMUJFWSA-O
MW369.45 g/mol
LogP-0.63
Rot. Bonds3

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

3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione (PubChem CID 6964323) has the molecular formula C19H25N6O2+ and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione
PubChem CID6964323
Molecular FormulaC19H25N6O2+
Molecular Weight369.45 g/mol
Exact Mass369.20
IUPAC Name3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione
SMILESC[C@H](c1ccccc1)n1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H24N6O2/c1-13(14-7-5-4-6-8-14)25-15-16(23(3)19(27)21-17(15)26)20-18(25)24-11-9-22(2)10-12-24/h4-8,13H,9-12H2,1-3H3,(H,21,26,27)/p+1/t13-/m1/s1
InChIKeyAXRQHNKTAMWTDL-CYBMUJFWSA-O
XLogP-0.63
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6939531
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7011422
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958478
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7010840
7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7332810
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 7008372
8-(4-ethylpiperazin-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 3159065
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078
2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile
CID 69137028
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione (CID 6964323) is 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione is C[C@H](c1ccccc1)n1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione?
The InChIKey is AXRQHNKTAMWTDL-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H24N6O2/c1-13(14-7-5-4-6-8-14)25-15-16(23(3)19(27)21-17(15)26)20-18(25)24-11-9-22(2)10-12-24/h4-8,13H,9-12H2,1-3H3,(H,21,26,27)/p+1/t13-/m1/s1.
What are the key properties of 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione?
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione has a molecular weight of 369.45 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione is sourced from PubChem (CID 6964323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).