3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane

C21H29F2N7O2 — CID 144681740

IUPAC3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane
SMILESCC(Nc1nc(-c2noc(=O)[nH]2)nc2ncn(C)c12)C1CCC1.CC1CCCCC1(F)F
InChIInChI=1S/C14H17N7O2.C7H12F2/c1-7(8-4-3-5-8)16-11-9-10(15-6-21(9)2)17-12(18-11)13-19-14(22)23-20-13;1-6-4-2-3-5-7(6,8)9/h6-8H,3-5H2,1-2H3,(H,16,17,18)(H,19,20,22);6H,2-5H2,1H3
InChIKeyBSEWYTXEMBVLPI-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.14
Rot. Bonds4

About 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane

3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane (PubChem CID 144681740) has the molecular formula C21H29F2N7O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane.

Molecular Properties

Compound Name3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane
PubChem CID144681740
Molecular FormulaC21H29F2N7O2
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Name3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane
SMILESCC(Nc1nc(-c2noc(=O)[nH]2)nc2ncn(C)c12)C1CCC1.CC1CCCCC1(F)F
InChIInChI=1S/C14H17N7O2.C7H12F2/c1-7(8-4-3-5-8)16-11-9-10(15-6-21(9)2)17-12(18-11)13-19-14(22)23-20-13;1-6-4-2-3-5-7(6,8)9/h6-8H,3-5H2,1-2H3,(H,16,17,18)(H,19,20,22);6H,2-5H2,1H3
InChIKeyBSEWYTXEMBVLPI-UHFFFAOYSA-N
XLogP4.14
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane?
The IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane (CID 144681740) is 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane.
What is the SMILES notation for 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane?
The canonical SMILES for 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane is CC(Nc1nc(-c2noc(=O)[nH]2)nc2ncn(C)c12)C1CCC1.CC1CCCCC1(F)F.
What is the InChIKey of 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane?
The InChIKey is BSEWYTXEMBVLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O2.C7H12F2/c1-7(8-4-3-5-8)16-11-9-10(15-6-21(9)2)17-12(18-11)13-19-14(22)23-20-13;1-6-4-2-3-5-7(6,8)9/h6-8H,3-5H2,1-2H3,(H,16,17,18)(H,19,20,22);6H,2-5H2,1H3.
What are the key properties of 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane?
3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane has a molecular weight of 449.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-cyclobutylethylamino)-7-methylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one;1,1-difluoro-2-methylcyclohexane is sourced from PubChem (CID 144681740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).