2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide

C13H18N6O — CID 166358719

IUPAC2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide
SMILESCC1(C)CC(CC(N)=O)N(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C13H18N6O/c1-13(2)4-8(3-9(14)20)19(5-13)12-10-11(16-6-15-10)17-7-18-12/h6-8H,3-5H2,1-2H3,(H2,14,20)(H,15,16,17,18)
InChIKeyPUKPXWCOYJVFGM-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.83
Rot. Bonds3

About 2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide

2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide (PubChem CID 166358719) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide
PubChem CID166358719
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide
SMILESCC1(C)CC(CC(N)=O)N(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C13H18N6O/c1-13(2)4-8(3-9(14)20)19(5-13)12-10-11(16-6-15-10)17-7-18-12/h6-8H,3-5H2,1-2H3,(H2,14,20)(H,15,16,17,18)
InChIKeyPUKPXWCOYJVFGM-UHFFFAOYSA-N
XLogP0.83
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide?
The IUPAC name of 2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide (CID 166358719) is 2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide.
What is the SMILES notation for 2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide?
The canonical SMILES for 2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide is CC1(C)CC(CC(N)=O)N(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of 2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide?
The InChIKey is PUKPXWCOYJVFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-13(2)4-8(3-9(14)20)19(5-13)12-10-11(16-6-15-10)17-7-18-12/h6-8H,3-5H2,1-2H3,(H2,14,20)(H,15,16,17,18).
What are the key properties of 2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide?
2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide has a molecular weight of 274.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-dimethyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 166358719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).