8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one

C19H23ClN6O — CID 142960613

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
SMILESCc1nc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c(=O)n1C
InChIInChI=1S/C19H23ClN6O/c1-12-22-17-16(18(27)24(12)2)26(10-13-6-3-4-8-15(13)20)19(23-17)25-9-5-7-14(21)11-25/h3-4,6,8,14H,5,7,9-11,21H2,1-2H3/t14-/m1/s1
InChIKeyGWZXZIZHBGPXNQ-CQSZACIVSA-N
MW386.89 g/mol
LogP2.07
Rot. Bonds3

About 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one

8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one (PubChem CID 142960613) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
PubChem CID142960613
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
SMILESCc1nc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c(=O)n1C
InChIInChI=1S/C19H23ClN6O/c1-12-22-17-16(18(27)24(12)2)26(10-13-6-3-4-8-15(13)20)19(23-17)25-9-5-7-14(21)11-25/h3-4,6,8,14H,5,7,9-11,21H2,1-2H3/t14-/m1/s1
InChIKeyGWZXZIZHBGPXNQ-CQSZACIVSA-N
XLogP2.07
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-7-fluoro-5-methylimidazo[4,5-c]quinolin-4-one;hydrochloride
CID 71458240
2-(3-aminopiperidin-1-yl)-3-[(2-chlorophenyl)methyl]-5,6-dimethyl-7-pent-1-enylimidazo[4,5-c]pyridin-4-one
CID 143054314
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-6-(1,3-oxazol-5-yl)imidazo[4,5-c]pyridin-4-one
CID 11750998
methyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-6-carboxylate;hydrochloride
CID 71460093
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 59990719
3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid
CID 11456116
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
butan-2-yl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate
CID 11273667
tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate
CID 11467818
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride
CID 158740745

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one (CID 142960613) is 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one is Cc1nc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c(=O)n1C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one?
The InChIKey is GWZXZIZHBGPXNQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-12-22-17-16(18(27)24(12)2)26(10-13-6-3-4-8-15(13)20)19(23-17)25-9-5-7-14(21)11-25/h3-4,6,8,14H,5,7,9-11,21H2,1-2H3/t14-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one?
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one has a molecular weight of 386.89 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one is sourced from PubChem (CID 142960613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).