N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide

C12H14N6O2 — CID 134559993

IUPACN-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(OCCC#N)c2[nH]cnc2n1
InChIInChI=1S/C12H14N6O2/c1-7(2)10(19)17-12-16-9-8(14-6-15-9)11(18-12)20-5-3-4-13/h6-7H,3,5H2,1-2H3,(H2,14,15,16,17,18,19)
InChIKeyCCRLOCUCROXQIW-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.24
Rot. Bonds5

About N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide

N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide (PubChem CID 134559993) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide
PubChem CID134559993
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC NameN-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(OCCC#N)c2[nH]cnc2n1
InChIInChI=1S/C12H14N6O2/c1-7(2)10(19)17-12-16-9-8(14-6-15-9)11(18-12)20-5-3-4-13/h6-7H,3,5H2,1-2H3,(H2,14,15,16,17,18,19)
InChIKeyCCRLOCUCROXQIW-UHFFFAOYSA-N
XLogP1.24
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide (CID 134559993) is N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(OCCC#N)c2[nH]cnc2n1.
What is the InChIKey of N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide?
The InChIKey is CCRLOCUCROXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-7(2)10(19)17-12-16-9-8(14-6-15-9)11(18-12)20-5-3-4-13/h6-7H,3,5H2,1-2H3,(H2,14,15,16,17,18,19).
What are the key properties of N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide?
N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide has a molecular weight of 274.28 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-cyanoethoxy)-7H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 134559993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).