1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H14F3N5O4 — CID 154865228

IUPAC1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1c(N2CCC(C(=O)O)(C(F)(F)F)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H14F3N5O4/c1-19-6-7(20(2)11(25)18-8(6)22)17-10(19)21-4-3-12(5-21,9(23)24)13(14,15)16/h3-5H2,1-2H3,(H,23,24)(H,18,22,25)
InChIKeyGIEMJTHTAWHGDM-UHFFFAOYSA-N
MW361.28 g/mol
LogP-0.20
Rot. Bonds2

About 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 154865228) has the molecular formula C13H14F3N5O4 and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID154865228
Molecular FormulaC13H14F3N5O4
Molecular Weight361.28 g/mol
Exact Mass361.10
IUPAC Name1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1c(N2CCC(C(=O)O)(C(F)(F)F)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H14F3N5O4/c1-19-6-7(20(2)11(25)18-8(6)22)17-10(19)21-4-3-12(5-21,9(23)24)13(14,15)16/h3-5H2,1-2H3,(H,23,24)(H,18,22,25)
InChIKeyGIEMJTHTAWHGDM-UHFFFAOYSA-N
XLogP-0.20
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135088817
8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione
CID 97193016
8-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione
CID 97193015
3,7-dimethyl-8-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)purine-2,6-dione
CID 135120631
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione
CID 47370801
2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
CID 4278932
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078
1,9-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3163184
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 154865228) is 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1c(N2CCC(C(=O)O)(C(F)(F)F)C2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GIEMJTHTAWHGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O4/c1-19-6-7(20(2)11(25)18-8(6)22)17-10(19)21-4-3-12(5-21,9(23)24)13(14,15)16/h3-5H2,1-2H3,(H,23,24)(H,18,22,25).
What are the key properties of 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 361.28 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154865228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).