8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione

C21H34N6O3 — CID 666540

IUPAC8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
SMILESCC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1
InChIInChI=1S/C21H34N6O3/c1-15-11-16(2)13-26(12-15)14-17-22-19-18(20(28)24(4)21(29)23(19)3)27(17)6-5-25-7-9-30-10-8-25/h15-16H,5-14H2,1-4H3
InChIKeyZNRWELKYFJBPSJ-UHFFFAOYSA-N
MW418.54 g/mol
LogP0.24
Rot. Bonds5

About 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione

8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione (PubChem CID 666540) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
PubChem CID666540
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
SMILESCC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1
InChIInChI=1S/C21H34N6O3/c1-15-11-16(2)13-26(12-15)14-17-22-19-18(20(28)24(4)21(29)23(19)3)27(17)6-5-25-7-9-30-10-8-25/h15-16H,5-14H2,1-4H3
InChIKeyZNRWELKYFJBPSJ-UHFFFAOYSA-N
XLogP0.24
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione with MolForge

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Related Compounds

8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 25339969
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-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 7219690
1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4653534
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione
CID 666639
7-[(2R)-2,3-dihydroxypropyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 42365485
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4892342
8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 7006090
7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 41092602
ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
CID 7219674

Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
The IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione (CID 666540) is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
The canonical SMILES for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione is CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1.
What is the InChIKey of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
The InChIKey is ZNRWELKYFJBPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-15-11-16(2)13-26(12-15)14-17-22-19-18(20(28)24(4)21(29)23(19)3)27(17)6-5-25-7-9-30-10-8-25/h15-16H,5-14H2,1-4H3.
What are the key properties of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione has a molecular weight of 418.54 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione is sourced from PubChem (CID 666540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).