3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid

C19H20N6O4 — CID 135309565

IUPAC3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2nc3c(OC4CCN(C(=O)O)C4)ncnc3n2C)cc1
InChIInChI=1S/C19H20N6O4/c1-11(26)22-13-5-3-12(4-6-13)16-23-15-17(24(16)2)20-10-21-18(15)29-14-7-8-25(9-14)19(27)28/h3-6,10,14H,7-9H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyNPSDNFXJGKSWGS-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.12
Rot. Bonds4

About 3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid

3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 135309565) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID135309565
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2nc3c(OC4CCN(C(=O)O)C4)ncnc3n2C)cc1
InChIInChI=1S/C19H20N6O4/c1-11(26)22-13-5-3-12(4-6-13)16-23-15-17(24(16)2)20-10-21-18(15)29-14-7-8-25(9-14)19(27)28/h3-6,10,14H,7-9H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyNPSDNFXJGKSWGS-UHFFFAOYSA-N
XLogP2.12
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 118556951
3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid
CID 135309552
tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
CID 90166416
6-[(3S)-1-hydroxypyrrolidin-3-yl]oxy-9-methyl-8-(2-methylpyrimidin-5-yl)purine;2-methylpropan-2-ol
CID 144626843
3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309531
cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90158247
cyclopropyl-[(3S)-3-[9-ethyl-8-[4-(trifluoromethoxy)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166861
1-[(3S)-3-[9-methyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90166546
1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 118556906
(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 118556965
3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309530
cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 123396756

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid (CID 135309565) is 3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid is CC(=O)Nc1ccc(-c2nc3c(OC4CCN(C(=O)O)C4)ncnc3n2C)cc1.
What is the InChIKey of 3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is NPSDNFXJGKSWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-11(26)22-13-5-3-12(4-6-13)16-23-15-17(24(16)2)20-10-21-18(15)29-14-7-8-25(9-14)19(27)28/h3-6,10,14H,7-9H2,1-2H3,(H,22,26)(H,27,28).
What are the key properties of 3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid?
3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 396.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-acetamidophenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135309565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).