3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid

C20H26N8O2 — CID 90159397

IUPAC3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)O)C3C(C)C)ncnc21
InChIInChI=1S/C20H26N8O2/c1-5-27-18(13-8-21-12(4)22-9-13)26-15-17(23-10-24-19(15)27)25-14-6-7-28(20(29)30)16(14)11(2)3/h8-11,14,16H,5-7H2,1-4H3,(H,29,30)(H,23,24,25)
InChIKeyQCYZZYUFDOUICH-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.80
Rot. Bonds5

About 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid

3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid (PubChem CID 90159397) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid
PubChem CID90159397
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)O)C3C(C)C)ncnc21
InChIInChI=1S/C20H26N8O2/c1-5-27-18(13-8-21-12(4)22-9-13)26-15-17(23-10-24-19(15)27)25-14-6-7-28(20(29)30)16(14)11(2)3/h8-11,14,16H,5-7H2,1-4H3,(H,29,30)(H,23,24,25)
InChIKeyQCYZZYUFDOUICH-UHFFFAOYSA-N
XLogP2.80
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid (CID 90159397) is 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid is CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)O)C3C(C)C)ncnc21.
What is the InChIKey of 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The InChIKey is QCYZZYUFDOUICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-5-27-18(13-8-21-12(4)22-9-13)26-15-17(23-10-24-19(15)27)25-14-6-7-28(20(29)30)16(14)11(2)3/h8-11,14,16H,5-7H2,1-4H3,(H,29,30)(H,23,24,25).
What are the key properties of 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid?
3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid has a molecular weight of 410.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90159397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).