9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane

C22H31N5O — CID 165126933

IUPAC9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane
SMILESCCCC1CCCO1.CCc1cccc(Nc2ncnc3c2ncn3CC)c1
InChIInChI=1S/C15H17N5.C7H14O/c1-3-11-6-5-7-12(8-11)19-14-13-15(17-9-16-14)20(4-2)10-18-13;1-2-4-7-5-3-6-8-7/h5-10H,3-4H2,1-2H3,(H,16,17,19);7H,2-6H2,1H3
InChIKeyZJEOSVLCOVOAHN-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.12
Rot. Bonds6

About 9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane

9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane (PubChem CID 165126933) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane.

Molecular Properties

Compound Name9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane
PubChem CID165126933
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane
SMILESCCCC1CCCO1.CCc1cccc(Nc2ncnc3c2ncn3CC)c1
InChIInChI=1S/C15H17N5.C7H14O/c1-3-11-6-5-7-12(8-11)19-14-13-15(17-9-16-14)20(4-2)10-18-13;1-2-4-7-5-3-6-8-7/h5-10H,3-4H2,1-2H3,(H,16,17,19);7H,2-6H2,1H3
InChIKeyZJEOSVLCOVOAHN-UHFFFAOYSA-N
XLogP5.12
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane?
The IUPAC name of 9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane (CID 165126933) is 9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane.
What is the SMILES notation for 9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane?
The canonical SMILES for 9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane is CCCC1CCCO1.CCc1cccc(Nc2ncnc3c2ncn3CC)c1.
What is the InChIKey of 9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane?
The InChIKey is ZJEOSVLCOVOAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5.C7H14O/c1-3-11-6-5-7-12(8-11)19-14-13-15(17-9-16-14)20(4-2)10-18-13;1-2-4-7-5-3-6-8-7/h5-10H,3-4H2,1-2H3,(H,16,17,19);7H,2-6H2,1H3.
What are the key properties of 9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane?
9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane has a molecular weight of 381.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane is sourced from PubChem (CID 165126933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).