8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one

C31H33N7O — CID 68862132

IUPAC8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one
SMILESNC1CCCN(c2nc3nc(CCc4ccccc4)n(Cc4ccncc4)c(=O)c3n2Cc2ccccc2)C1
InChIInChI=1S/C31H33N7O/c32-26-12-7-19-36(22-26)31-35-29-28(38(31)21-24-10-5-2-6-11-24)30(39)37(20-25-15-17-33-18-16-25)27(34-29)14-13-23-8-3-1-4-9-23/h1-6,8-11,15-18,26H,7,12-14,19-22,32H2
InChIKeyAGQBLUFXQUPLEF-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.80
Rot. Bonds8

About 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one

8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one (PubChem CID 68862132) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one
PubChem CID68862132
Molecular FormulaC31H33N7O
Molecular Weight519.65 g/mol
Exact Mass519.27
IUPAC Name8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one
SMILESNC1CCCN(c2nc3nc(CCc4ccccc4)n(Cc4ccncc4)c(=O)c3n2Cc2ccccc2)C1
InChIInChI=1S/C31H33N7O/c32-26-12-7-19-36(22-26)31-35-29-28(38(31)21-24-10-5-2-6-11-24)30(39)37(20-25-15-17-33-18-16-25)27(34-29)14-13-23-8-3-1-4-9-23/h1-6,8-11,15-18,26H,7,12-14,19-22,32H2
InChIKeyAGQBLUFXQUPLEF-UHFFFAOYSA-N
XLogP3.80
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-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-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one
CID 68859699
8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
CID 68859461
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one
CID 135507265
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
CID 68861440
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
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one (CID 68862132) is 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one is NC1CCCN(c2nc3nc(CCc4ccccc4)n(Cc4ccncc4)c(=O)c3n2Cc2ccccc2)C1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one?
The InChIKey is AGQBLUFXQUPLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O/c32-26-12-7-19-36(22-26)31-35-29-28(38(31)21-24-10-5-2-6-11-24)30(39)37(20-25-15-17-33-18-16-25)27(34-29)14-13-23-8-3-1-4-9-23/h1-6,8-11,15-18,26H,7,12-14,19-22,32H2.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one?
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one has a molecular weight of 519.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one is sourced from PubChem (CID 68862132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).