1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione

C21H25N5O3 — CID 51318945

IUPAC1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCC(=O)N2CCCC2c2ccccc2)n(C)c1=O
InChIInChI=1S/C21H25N5O3/c1-23-19-18(20(28)24(2)21(23)29)25(14-22-19)12-7-11-17(27)26-13-6-10-16(26)15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3
InChIKeyGZMBBBFFFNTENZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.58
Rot. Bonds5

About 1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione

1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione (PubChem CID 51318945) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione
PubChem CID51318945
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCC(=O)N2CCCC2c2ccccc2)n(C)c1=O
InChIInChI=1S/C21H25N5O3/c1-23-19-18(20(28)24(2)21(23)29)25(14-22-19)12-7-11-17(27)26-13-6-10-16(26)15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3
InChIKeyGZMBBBFFFNTENZ-UHFFFAOYSA-N
XLogP1.58
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]quinazolin-4-one
CID 51319060
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
5-hydroxy-1-(2-phenylpyrrolidin-1-yl)pentan-1-one
CID 79199360
3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one
CID 47078514
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9289191
1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione
CID 58493577
7-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40966495
7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione
CID 118724647
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione
CID 17471825
6-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 43579532

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione (CID 51318945) is 1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCCC(=O)N2CCCC2c2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione?
The InChIKey is GZMBBBFFFNTENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-23-19-18(20(28)24(2)21(23)29)25(14-22-19)12-7-11-17(27)26-13-6-10-16(26)15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione?
1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione has a molecular weight of 395.46 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione is sourced from PubChem (CID 51318945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).