3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid

C19H22N6O4 — CID 135309531

IUPAC3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCCn1c(-c2cnc(OC)c(C)c2)nc2c(OC3CCN(C(=O)O)C3)ncnc21
InChIInChI=1S/C19H22N6O4/c1-4-25-15(12-7-11(2)17(28-3)20-8-12)23-14-16(25)21-10-22-18(14)29-13-5-6-24(9-13)19(26)27/h7-8,10,13H,4-6,9H2,1-3H3,(H,26,27)
InChIKeyMPASNCODQWYHGB-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.36
Rot. Bonds5

About 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid

3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 135309531) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID135309531
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCCn1c(-c2cnc(OC)c(C)c2)nc2c(OC3CCN(C(=O)O)C3)ncnc21
InChIInChI=1S/C19H22N6O4/c1-4-25-15(12-7-11(2)17(28-3)20-8-12)23-14-16(25)21-10-22-18(14)29-13-5-6-24(9-13)19(26)27/h7-8,10,13H,4-6,9H2,1-3H3,(H,26,27)
InChIKeyMPASNCODQWYHGB-UHFFFAOYSA-N
XLogP2.36
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90157622
1-[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90166704
cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 123396756
[3-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]-cyclopropylmethanone
CID 90157796
[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166453
(3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166529
3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309530
cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90158247
(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 118556965
1-[3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 118556906
[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-spiro[2.4]heptan-2-ylmethanone
CID 123399417
cyclopropyl-[(3S)-3-[9-ethyl-8-[4-(trifluoromethoxy)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166861

Frequently Asked Questions

What is the IUPAC name of 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid (CID 135309531) is 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid is CCn1c(-c2cnc(OC)c(C)c2)nc2c(OC3CCN(C(=O)O)C3)ncnc21.
What is the InChIKey of 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is MPASNCODQWYHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-4-25-15(12-7-11(2)17(28-3)20-8-12)23-14-16(25)21-10-22-18(14)29-13-5-6-24(9-13)19(26)27/h7-8,10,13H,4-6,9H2,1-3H3,(H,26,27).
What are the key properties of 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid?
3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135309531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).