1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione

C20H23N5O3 — CID 1036712

IUPAC1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCC3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C20H23N5O3/c1-22-17-16(18(27)23(2)20(22)28)25(13-15(26)14-9-5-3-6-10-14)19(21-17)24-11-7-4-8-12-24/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
InChIKeyJKUIACWEVNFLDE-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.31
Rot. Bonds4

About 1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione

1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 1036712) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID1036712
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCC3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C20H23N5O3/c1-22-17-16(18(27)23(2)20(22)28)25(13-15(26)14-9-5-3-6-10-14)19(21-17)24-11-7-4-8-12-24/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
InChIKeyJKUIACWEVNFLDE-UHFFFAOYSA-N
XLogP1.31
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-ylpurine-2,6-dione
CID 30842756
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride
CID 66953795
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 3745166
1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione
CID 1422312
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 59990719
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione (CID 1036712) is 1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCCC3)n2CC(=O)c2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is JKUIACWEVNFLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-22-17-16(18(27)23(2)20(22)28)25(13-15(26)14-9-5-3-6-10-14)19(21-17)24-11-7-4-8-12-24/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione?
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 381.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 1036712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).