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

C22H32N8O — CID 123828504

IUPAC3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC1CCC(Cn2cnc3nc(-c4n[nH]c(=O)n4C)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C22H32N8O/c1-13-7-9-15(10-8-13)11-30-12-23-18-17(30)19(24-14(2)16-5-4-6-16)26-20(25-18)21-27-28-22(31)29(21)3/h12-16H,4-11H2,1-3H3,(H,28,31)(H,24,25,26)
InChIKeyQUALFLGUZJHMPJ-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.34
Rot. Bonds6

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

3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 123828504) has the molecular formula C22H32N8O and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID123828504
Molecular FormulaC22H32N8O
Molecular Weight424.55 g/mol
Exact Mass424.27
IUPAC Name3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC1CCC(Cn2cnc3nc(-c4n[nH]c(=O)n4C)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C22H32N8O/c1-13-7-9-15(10-8-13)11-30-12-23-18-17(30)19(24-14(2)16-5-4-6-16)26-20(25-18)21-27-28-22(31)29(21)3/h12-16H,4-11H2,1-3H3,(H,28,31)(H,24,25,26)
InChIKeyQUALFLGUZJHMPJ-UHFFFAOYSA-N
XLogP3.34
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.34
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-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one (CID 123828504) is 3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one is CC1CCC(Cn2cnc3nc(-c4n[nH]c(=O)n4C)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is QUALFLGUZJHMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O/c1-13-7-9-15(10-8-13)11-30-12-23-18-17(30)19(24-14(2)16-5-4-6-16)26-20(25-18)21-27-28-22(31)29(21)3/h12-16H,4-11H2,1-3H3,(H,28,31)(H,24,25,26).
What are the key properties of 3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 424.55 g/mol, XLogP of 3.34, 6 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-[(4-methylcyclohexyl)methyl]purin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 123828504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).