8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione

C21H28N6O3 — CID 175241422

IUPAC8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCC[C@H]3N)n2CCc2ccccc2)n(CCO)c1=O
InChIInChI=1S/C21H28N6O3/c1-24-19(29)17-18(27(13-14-28)21(24)30)23-20(25-11-6-5-9-16(25)22)26(17)12-10-15-7-3-2-4-8-15/h2-4,7-8,16,28H,5-6,9-14,22H2,1H3/t16-/m0/s1
InChIKeyGIHKYFQNQUYOKW-INIZCTEOSA-N
MW412.49 g/mol
LogP0.41
Rot. Bonds6

About 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione

8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 175241422) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID175241422
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCC[C@H]3N)n2CCc2ccccc2)n(CCO)c1=O
InChIInChI=1S/C21H28N6O3/c1-24-19(29)17-18(27(13-14-28)21(24)30)23-20(25-11-6-5-9-16(25)22)26(17)12-10-15-7-3-2-4-8-15/h2-4,7-8,16,28H,5-6,9-14,22H2,1H3/t16-/m0/s1
InChIKeyGIHKYFQNQUYOKW-INIZCTEOSA-N
XLogP0.41
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione with MolForge

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Related Compounds

8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione
CID 174466994
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 174467025
2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid
CID 57499152
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-(2-phenylethyl)purine-2,6-dione
CID 665979
(7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40954091
8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 157165885
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 57498802
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 4092882
1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4601682
1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499355
2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid
CID 57499323

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione (CID 175241422) is 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCC[C@H]3N)n2CCc2ccccc2)n(CCO)c1=O.
What is the InChIKey of 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is GIHKYFQNQUYOKW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-24-19(29)17-18(27(13-14-28)21(24)30)23-20(25-11-6-5-9-16(25)22)26(17)12-10-15-7-3-2-4-8-15/h2-4,7-8,16,28H,5-6,9-14,22H2,1H3/t16-/m0/s1.
What are the key properties of 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione?
8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 175241422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).