3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione

C17H27N5O2 — CID 931742

IUPAC3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione
SMILESCC(C)CCn1c(N2CCC[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H27N5O2/c1-11(2)7-9-22-13-14(20(4)17(24)19-15(13)23)18-16(22)21-8-5-6-12(3)10-21/h11-12H,5-10H2,1-4H3,(H,19,23,24)/t12-/m0/s1
InChIKeyUOQFUMOXAJNGID-LBPRGKRZSA-N
MW333.44 g/mol
LogP1.71
Rot. Bonds4

About 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione

3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione (PubChem CID 931742) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione
PubChem CID931742
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione
SMILESCC(C)CCn1c(N2CCC[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H27N5O2/c1-11(2)7-9-22-13-14(20(4)17(24)19-15(13)23)18-16(22)21-8-5-6-12(3)10-21/h11-12H,5-10H2,1-4H3,(H,19,23,24)/t12-/m0/s1
InChIKeyUOQFUMOXAJNGID-LBPRGKRZSA-N
XLogP1.71
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione with MolForge

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Related Compounds

7-ethyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 40692634
3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
CID 3996426
3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
CID 7011867
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
1,3-dimethyl-8-(3-methylpiperidin-1-yl)-7-(2-methylpropyl)purine-2,6-dione
CID 16802682
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805336
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 3920803
8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3157419
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805157
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 42504017

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione (CID 931742) is 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione is CC(C)CCn1c(N2CCC[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione?
The InChIKey is UOQFUMOXAJNGID-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-11(2)7-9-22-13-14(20(4)17(24)19-15(13)23)18-16(22)21-8-5-6-12(3)10-21/h11-12H,5-10H2,1-4H3,(H,19,23,24)/t12-/m0/s1.
What are the key properties of 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione?
3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione has a molecular weight of 333.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione is sourced from PubChem (CID 931742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).