5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C21H29N7O2 — CID 123230791

IUPAC5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2cnc3nc(-c4n[nH]c(=O)o4)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C21H29N7O2/c1-12-6-8-14(9-7-12)10-28-11-22-17-16(28)18(23-13(2)15-4-3-5-15)25-19(24-17)20-26-27-21(29)30-20/h11-15H,3-10H2,1-2H3,(H,27,29)(H,23,24,25)
InChIKeyOEDCVDOMXMWOOP-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.60
Rot. Bonds6

About 5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 123230791) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID123230791
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2cnc3nc(-c4n[nH]c(=O)o4)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C21H29N7O2/c1-12-6-8-14(9-7-12)10-28-11-22-17-16(28)18(23-13(2)15-4-3-5-15)25-19(24-17)20-26-27-21(29)30-20/h11-15H,3-10H2,1-2H3,(H,27,29)(H,23,24,25)
InChIKeyOEDCVDOMXMWOOP-UHFFFAOYSA-N
XLogP3.60
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 123230791) is 5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2cnc3nc(-c4n[nH]c(=O)o4)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of 5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is OEDCVDOMXMWOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-12-6-8-14(9-7-12)10-28-11-22-17-16(28)18(23-13(2)15-4-3-5-15)25-19(24-17)20-26-27-21(29)30-20/h11-15H,3-10H2,1-2H3,(H,27,29)(H,23,24,25).
What are the key properties of 5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 411.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 123230791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).