8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one

C27H32N6O — CID 68859699

IUPAC8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one
SMILESCn1c(CCc2ccccc2)nc2nc(N3CCCC(N)CC3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C27H32N6O/c1-31-23(15-14-20-9-4-2-5-10-20)29-25-24(26(31)34)33(19-21-11-6-3-7-12-21)27(30-25)32-17-8-13-22(28)16-18-32/h2-7,9-12,22H,8,13-19,28H2,1H3
InChIKeyUMDOHRAMLXMCHJ-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.28
Rot. Bonds6

About 8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one

8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one (PubChem CID 68859699) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one.

Molecular Properties

Compound Name8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one
PubChem CID68859699
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one
SMILESCn1c(CCc2ccccc2)nc2nc(N3CCCC(N)CC3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C27H32N6O/c1-31-23(15-14-20-9-4-2-5-10-20)29-25-24(26(31)34)33(19-21-11-6-3-7-12-21)27(30-25)32-17-8-13-22(28)16-18-32/h2-7,9-12,22H,8,13-19,28H2,1H3
InChIKeyUMDOHRAMLXMCHJ-UHFFFAOYSA-N
XLogP3.28
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one
CID 68860579
8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
CID 68859461
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one
CID 68862132
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
CID 68859512
8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
CID 68858814
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 68861286
3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile
CID 68860855
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one
CID 68859347
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione
CID 174466994

Frequently Asked Questions

What is the IUPAC name of 8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one?
The IUPAC name of 8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one (CID 68859699) is 8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one.
What is the SMILES notation for 8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one?
The canonical SMILES for 8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one is Cn1c(CCc2ccccc2)nc2nc(N3CCCC(N)CC3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one?
The InChIKey is UMDOHRAMLXMCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-31-23(15-14-20-9-4-2-5-10-20)29-25-24(26(31)34)33(19-21-11-6-3-7-12-21)27(30-25)32-17-8-13-22(28)16-18-32/h2-7,9-12,22H,8,13-19,28H2,1H3.
What are the key properties of 8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one?
8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one has a molecular weight of 456.59 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one is sourced from PubChem (CID 68859699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).