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

C21H34N6O3 — CID 7006090

IUPAC8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
SMILESCC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCN1CCOCC1
InChIInChI=1S/C21H34N6O3/c1-4-16-7-5-6-8-26(16)15-17-22-19-18(20(28)24(3)21(29)23(19)2)27(17)10-9-25-11-13-30-14-12-25/h16H,4-15H2,1-3H3/t16-/m0/s1
InChIKeyWQUPQTRMVXNIPB-INIZCTEOSA-N
MW418.54 g/mol
LogP0.53
Rot. Bonds6

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

8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione (PubChem CID 7006090) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
PubChem CID7006090
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC Name8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
SMILESCC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCN1CCOCC1
InChIInChI=1S/C21H34N6O3/c1-4-16-7-5-6-8-26(16)15-17-22-19-18(20(28)24(3)21(29)23(19)2)27(17)10-9-25-11-13-30-14-12-25/h16H,4-15H2,1-3H3/t16-/m0/s1
InChIKeyWQUPQTRMVXNIPB-INIZCTEOSA-N
XLogP0.53
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 5310172
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 666540
7-butyl-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 7006328
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4653534
7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 3562666
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 5160964
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 3162465
1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4999777
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 40622651
7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 7116557
7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione
CID 82463879

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
The IUPAC name of 8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione (CID 7006090) is 8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione is CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCN1CCOCC1.
What is the InChIKey of 8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
The InChIKey is WQUPQTRMVXNIPB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-4-16-7-5-6-8-26(16)15-17-22-19-18(20(28)24(3)21(29)23(19)2)27(17)10-9-25-11-13-30-14-12-25/h16H,4-15H2,1-3H3/t16-/m0/s1.
What are the key properties of 8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
8-[[(2S)-2-ethylpiperidin-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 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione is sourced from PubChem (CID 7006090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).